CID 23642339

1000403-03-1

Structural Information

Molecular Formula
C25H44O6S
SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCOS(=O)(=O)O)C)C)O
InChI
InChI=1S/C25H44O6S/c1-5-17-21-14-16(26)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)27)15(2)10-13-31-32(28,29)30/h15-23,26-27H,5-14H2,1-4H3,(H,28,29,30)/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1
InChIKey
XGIYOABXZNJOHV-APIYUPOTSA-N
Compound name
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

412
Patents

472.28586 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.29314 211.0
[M+Na]+ 495.27508 212.2
[M-H]- 471.27858 209.1
[M+NH4]+ 490.31968 226.1
[M+K]+ 511.24902 208.2
[M+H-H2O]+ 455.28312 208.3
[M+HCOO]- 517.28406 207.2
[M+CH3COO]- 531.29971 231.0
[M+Na-2H]- 493.26053 209.1
[M]+ 472.28531 209.3
[M]- 472.28641 209.3
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

patents stripe