CID 3041804

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

Molecular Formula
C62H102O33
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1374.6304 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1375.6377 354.6
[M+Na]+ 1397.6196 352.8
[M+NH4]+ 1392.6642 354.5
[M+K]+ 1413.5936 357.1
[M-H]- 1373.6231 350.4
[M+Na-2H]- 1395.6051 372.7
[M]+ 1374.6299 354.1
[M]- 1374.6309 354.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.