CID 460550

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

Structural Information

Molecular Formula
C20H32O5S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2CO)CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)O
InChI
InChI=1S/C20H32O5S/c1-19-9-7-15(25-26(22,23)24)11-13(19)3-5-16-17-6-4-14(12-21)20(17,2)10-8-18(16)19/h11,14-18,21H,3-10,12H2,1-2H3,(H,22,23,24)/t14-,15+,16+,17+,18+,19+,20-/m1/s1
InChIKey
RIUWSFDYGZPZLA-IPOQXWOTSA-N
Compound name
[(3S,8S,9S,10R,13S,14S,17S)-17-(hydroxymethyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.19705 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.20433 189.5
[M+Na]+ 407.18627 193.7
[M-H]- 383.18977 190.2
[M+NH4]+ 402.23087 208.8
[M+K]+ 423.16021 189.4
[M+H-H2O]+ 367.19431 185.7
[M+HCOO]- 429.19525 191.6
[M+CH3COO]- 443.21090 212.3
[M+Na-2H]- 405.17172 191.8
[M]+ 384.19650 187.6
[M]- 384.19760 187.6
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.