CID 472174

[(3s,8r,9s,10r,13s,14s,17r)-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

Structural Information

Molecular Formula
C21H34O5S
SMILES
CC[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C)OS(=O)(=O)O
InChI
InChI=1S/C21H34O5S/c1-4-21(26-27(23,24)25)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h13,15-18,22H,4-12H2,1-3H3,(H,23,24,25)/t15-,16+,17-,18-,19-,20-,21+/m0/s1
InChIKey
KPVCNRDXTMEYHE-GCOKGBOCSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17R)-17-ethyl-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.2127 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21998 193.1
[M+Na]+ 421.20192 198.0
[M-H]- 397.20542 193.8
[M+NH4]+ 416.24652 213.8
[M+K]+ 437.17586 193.6
[M+H-H2O]+ 381.20996 189.6
[M+HCOO]- 443.21090 194.8
[M+CH3COO]- 457.22655 214.9
[M+Na-2H]- 419.18737 196.6
[M]+ 398.21215 192.2
[M]- 398.21325 192.2
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.