CID 3087527

Brn 3575341

Structural Information

Molecular Formula
C24H34O7S
SMILES
C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CC[C@@]4(C(=O)CS(=O)CC(=O)OC)O)C)O
InChI
InChI=1S/C24H34O7S/c1-22-8-6-15(25)10-14(22)4-5-16-17-7-9-24(29,23(17,2)11-18(26)21(16)22)19(27)12-32(30)13-20(28)31-3/h10,16-18,21,26,29H,4-9,11-13H2,1-3H3/t16?,17?,18-,21?,22-,23-,24-,32?/m0/s1
InChIKey
WJKDLBXZAGCOBZ-ZENVKDMHSA-N
Compound name
methyl 2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfinylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.2025 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.20978 204.9
[M+Na]+ 489.19172 207.7
[M-H]- 465.19522 204.8
[M+NH4]+ 484.23632 222.2
[M+K]+ 505.16566 204.7
[M+H-H2O]+ 449.19976 202.1
[M+HCOO]- 511.20070 204.4
[M+CH3COO]- 525.21635 229.7
[M+Na-2H]- 487.17717 203.8
[M]+ 466.20195 205.5
[M]- 466.20305 205.5
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.