CID 162646418

Chembl4743186

Structural Information

Molecular Formula
C27H48O7S
SMILES
C[C@H](CCCC(C)COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2([C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H48O7S/c1-17(16-34-35(31,32)33)6-5-7-18(2)21-8-9-22-26(21,4)13-11-23-25(3)12-10-20(28)14-19(25)15-24(29)27(22,23)30/h17-24,28-30H,5-16H2,1-4H3,(H,31,32,33)/t17?,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-/m1/s1
InChIKey
UHZPZECSBHKZCG-FVZADQOOSA-N
Compound name
[(6R)-2-methyl-6-[(3R,5R,7R,8S,9R,10S,13R,14R,17R)-3,7,8-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.3121 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.31938 220.1
[M+Na]+ 539.30132 219.6
[M-H]- 515.30482 215.9
[M+NH4]+ 534.34592 234.1
[M+K]+ 555.27526 216.4
[M+H-H2O]+ 499.30936 218.3
[M+HCOO]- 561.31030 213.2
[M+CH3COO]- 575.32595 236.2
[M+Na-2H]- 537.28677 219.3
[M]+ 516.31155 218.6
[M]- 516.31265 218.6
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.