CID 3087524

114967-87-2

Structural Information

Molecular Formula
C24H34O5S
SMILES
C[C@]12CCC(=O)C=C1CCC3C2CC[C@]4(C3CC[C@@]4(C(=O)CSCCC(=O)O)O)C
InChI
InChI=1S/C24H34O5S/c1-22-9-5-16(25)13-15(22)3-4-17-18(22)6-10-23(2)19(17)7-11-24(23,29)20(26)14-30-12-8-21(27)28/h13,17-19,29H,3-12,14H2,1-2H3,(H,27,28)/t17?,18?,19?,22-,23-,24-/m0/s1
InChIKey
UAFRGXAWRASUEZ-UMYBXSPQSA-N
Compound name
3-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.2127 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21998 202.1
[M+Na]+ 457.20192 206.7
[M+NH4]+ 452.24652 212.6
[M+K]+ 473.17586 196.3
[M-H]- 433.20542 201.1
[M+Na-2H]- 455.18737 203.2
[M]+ 434.21215 203.0
[M]- 434.21325 203.0
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.