PubChemLite - 3-ketopetromyzonol sulfate (C24H40O7S)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4)C)O)O)C

InChI

InChI=1S/C24H40O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-15,17-22,26-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1

InChIKey

OAKDBNNISQJEJA-RTYFXBAISA-N

Compound name

[(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate

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]+	473.25676	208.3
[M+Na]+	495.23870	209.9
[M-H]-	471.24220	206.5
[M+NH4]+	490.28330	223.1
[M+K]+	511.21264	206.3
[M+H-H2O]+	455.24674	205.8
[M+HCOO]-	517.24768	205.2
[M+CH3COO]-	531.26333	229.8
[M+Na-2H]-	493.22415	207.6
[M]+	472.24893	207.2
[M]-	472.25003	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.25676

208.3

[M+Na]+

495.23870

209.9

[M-H]-

471.24220

206.5

[M+NH4]+

490.28330

223.1

[M+K]+

511.21264

206.3

[M+H-H2O]+

455.24674

205.8

[M+HCOO]-

517.24768

205.2

[M+CH3COO]-

531.26333

229.8

[M+Na-2H]-

493.22415

207.6

[M]+

472.24893

207.2

[M]-

472.25003

207.2

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

3-ketopetromyzonol sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe