CID 469404

(3s,8s,9s,10r,13s,14s,17s)-10,13-dimethyl-3-sulfooxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic acid

Structural Information

Molecular Formula
C20H30O6S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)O
InChI
InChI=1S/C20H30O6S/c1-19-9-7-13(26-27(23,24)25)11-12(19)3-4-14-15-5-6-17(18(21)22)20(15,2)10-8-16(14)19/h11,13-17H,3-10H2,1-2H3,(H,21,22)(H,23,24,25)/t13-,14-,15-,16-,17+,19-,20-/m0/s1
InChIKey
SSLLTZLMBCBFOX-WQBJWTDHSA-N
Compound name
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1763 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18358 190.7
[M+Na]+ 421.16552 194.4
[M-H]- 397.16902 191.3
[M+NH4]+ 416.21012 209.1
[M+K]+ 437.13946 191.0
[M+H-H2O]+ 381.17356 187.5
[M+HCOO]- 443.17450 192.0
[M+CH3COO]- 457.19015 214.8
[M+Na-2H]- 419.15097 192.8
[M]+ 398.17575 189.0
[M]- 398.17685 189.0
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.