Dtxsid60947801 (C51H82O23)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)O)O)O

InChI

InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3

InChIKey

AAJHVVLGKCKBSH-UHFFFAOYSA-N

Compound name

2-[4-hydroxy-2-(hydroxymethyl)-6-[5',7,9,13-tetramethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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]+	1063.531976	317.4
[M+Na]+	1085.513918	318.3
[M-H]-	1061.517424	315.1
[M+NH4]+	1080.558523	318.7
[M+K]+	1101.487858	326.9
[M+H-H2O]+	1045.521960	319.5
[M+HCOO]-	1107.522901	318.6
[M+CH3COO]-	1121.538551	320.4
[M+Na-2H]-	1083.499366	336.5
[M]+	1062.52415142	318.4
[M]-	1062.52524858	318.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1063.531976

317.4

[M+Na]+

1085.513918

318.3

[M-H]-

1061.517424

315.1

[M+NH4]+

1080.558523

318.7

[M+K]+

1101.487858

326.9

[M+H-H2O]+

1045.521960

319.5

[M+HCOO]-

1107.522901

318.6

[M+CH3COO]-

1121.538551

320.4

[M+Na-2H]-

1083.499366

336.5

[M]+

1062.52415142

318.4

[M]-

1062.52524858

318.4

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

Dtxsid60947801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe