CID 122196591

Y4hc5vv6tp

Structural Information

Molecular Formula
C20H30O5S
SMILES
C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@H]4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OS(=O)(=O)O
InChI
InChI=1S/C20H30O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,13-18,21H,4-12H2,2H3,(H,22,23,24)/t13-,14-,15+,16-,17-,18+,19+,20+/m1/s1
InChIKey
CQXVLZHFSPUCGL-VIVHBNLFSA-N
Compound name
[(3R,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1814 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.18868 198.1
[M+Na]+ 405.17062 207.0
[M-H]- 381.17412 198.7
[M+NH4]+ 400.21522 216.0
[M+K]+ 421.14456 196.3
[M+H-H2O]+ 365.17866 189.8
[M+HCOO]- 427.17960 195.9
[M+CH3COO]- 441.19525 216.1
[M+Na-2H]- 403.15607 198.5
[M]+ 382.18085 189.9
[M]- 382.18195 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.