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]+ 383.188676 198.1
[M+Na]+ 405.170618 207.0
[M-H]- 381.174124 198.7
[M+NH4]+ 400.215223 216.0
[M+K]+ 421.144558 196.3
[M+H-H2O]+ 365.178660 189.8
[M+HCOO]- 427.179601 195.9
[M+CH3COO]- 441.195251 216.1
[M+Na-2H]- 403.156066 198.5
[M]+ 382.18085142 189.9
[M]- 382.18194858 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.