PubChemLite - Furostan-12-one, 3-((o-6-deoxy-alpha-l-mannopyranosyl-(1-3)-o-(beta-d-xylopyranosyl-(1-2))-o-beta-d-glucopyranosyl-(1-4)-o-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranosyloxy)-26-beta-d-glucopyranosyloxy)-22-hydroxy-, (3-beta,5-alpha,22-alpha,25r)- (C62H102O33)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O

InChI

InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)43(75)50(33(17-65)89-57)91-58-49(81)44(76)51(34(18-66)90-58)92-59-53(94-56-47(79)41(73)37(69)23(3)85-56)52(40(72)32(16-64)88-59)93-55-45(77)38(70)29(67)20-84-55/h21-34,36-59,63-67,69-82H,6-20H2,1-5H3

InChIKey

RYNILKIIIYRQCG-UHFFFAOYSA-N

Compound name

16-[5-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1375.6377	352.2
[M+Na]+	1397.6196	355.4
[M-H]-	1373.6231	353.1
[M+NH4]+	1392.6642	354.6
[M+K]+	1413.5936	358.5
[M+H-H2O]+	1357.6277	359.5
[M+HCOO]-	1419.6286	353.7
[M+CH3COO]-	1433.6443	354.4
[M+Na-2H]-	1395.6051	379.3
[M]+	1374.6299	353.1
[M]-	1374.6309	353.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1375.6377

352.2

[M+Na]+

1397.6196

355.4

[M-H]-

1373.6231

353.1

[M+NH4]+

1392.6642

354.6

[M+K]+

1413.5936

358.5

[M+H-H2O]+

1357.6277

359.5

[M+HCOO]-

1419.6286

353.7

[M+CH3COO]-

1433.6443

354.4

[M+Na-2H]-

1395.6051

379.3

[M]+

1374.6299

353.1

[M]-

1374.6309

353.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Furostan-12-one, 3-((o-6-deoxy-alpha-l-mannopyranosyl-(1-3)-o-(beta-d-xylopyranosyl-(1-2))-o-beta-d-glucopyranosyl-(1-4)-o-beta-d-glucopyranosyl-(1-4)-beta-d-galactopyranosyloxy)-26-beta-d-glucopyranosyloxy)-22-hydroxy-, (3-beta,5-alpha,22-alpha,25r)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe