CID 3087523

Brn 3572784

Structural Information

Molecular Formula
C24H34O5S
SMILES
CC(C(=O)O)SCC(=O)[C@]1(CCC2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C)O
InChI
InChI=1S/C24H34O5S/c1-14(21(27)28)30-13-20(26)24(29)11-8-19-17-5-4-15-12-16(25)6-9-22(15,2)18(17)7-10-23(19,24)3/h12,14,17-19,29H,4-11,13H2,1-3H3,(H,27,28)/t14?,17?,18?,19?,22-,23-,24-/m0/s1
InChIKey
JECGASGLEOIYQW-IXLMVRMZSA-N
Compound name
2-[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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21998 201.9
[M+Na]+ 457.20192 204.2
[M-H]- 433.20542 201.7
[M+NH4]+ 452.24652 220.4
[M+K]+ 473.17586 200.1
[M+H-H2O]+ 417.20996 198.4
[M+HCOO]- 479.21090 201.0
[M+CH3COO]- 493.22655 225.0
[M+Na-2H]- 455.18737 199.8
[M]+ 434.21215 199.7
[M]- 434.21325 199.7
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.