CID 455342

Cholestane-3,6,22-triol, 3,6-bis(hydrogen sulfate), (3.beta.6.alpha.)

Structural Information

Molecular Formula
C27H48O9S2
SMILES
C[C@@H]([C@H]1CCC2[C@@]1(CCC3C2C[C@@H](C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)OS(=O)(=O)O)C)[C@@H](CCC(C)C)O
InChI
InChI=1S/C27H48O9S2/c1-16(2)6-9-24(28)17(3)20-7-8-21-19-15-25(36-38(32,33)34)23-14-18(35-37(29,30)31)10-12-27(23,5)22(19)11-13-26(20,21)4/h16-25,28H,6-15H2,1-5H3,(H,29,30,31)(H,32,33,34)/t17-,18-,19?,20+,21?,22?,23?,24+,25-,26+,27+/m0/s1
InChIKey
PDKDQFIBJJYVDY-QNRRQJSLSA-N
Compound name
[(3S,6S,10R,13S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.274 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.28128 224.0
[M+Na]+ 603.26322 220.8
[M-H]- 579.26672 219.2
[M+NH4]+ 598.30782 233.3
[M+K]+ 619.23716 220.1
[M+H-H2O]+ 563.27126 223.8
[M+HCOO]- 625.27220 212.1
[M+CH3COO]- 639.28785 246.7
[M+Na-2H]- 601.24867 227.0
[M]+ 580.27345 226.1
[M]- 580.27455 226.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.