CID 452291

7-(acetylthio)-17-hydroxy-3-oxopregn-4-ene-21-carboxylic acid gamma-lactone

Structural Information

Molecular Formula
C23H30O4S
SMILES
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@H]4CC3)CCC(=O)O5)C
InChI
InChI=1S/C23H30O4S/c1-13(24)28-19-12-14-11-15(25)5-8-22(14,2)18-4-3-17-16(21(18)19)6-9-23(17)10-7-20(26)27-23/h11,16-19,21H,3-10,12H2,1-2H3/t16-,17+,18+,19-,21+,22+,23-/m1/s1
InChIKey
UTCPYQMSANLUTE-FCFLTHKLSA-N
Compound name
S-[(7R,8S,9S,10R,13S,14R,17R)-10-methyl-3,5'-dioxospiro[1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1865 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.19378 195.8
[M+Na]+ 425.17572 200.9
[M-H]- 401.17922 202.3
[M+NH4]+ 420.22032 216.6
[M+K]+ 441.14966 196.8
[M+H-H2O]+ 385.18376 191.8
[M+HCOO]- 447.18470 199.2
[M+CH3COO]- 461.20035 203.9
[M+Na-2H]- 423.16117 192.2
[M]+ 402.18595 193.1
[M]- 402.18705 193.1
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.