CID 3087525

114967-88-3

Structural Information

Molecular Formula
C24H34O6S
SMILES
C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CC[C@@]4(C(=O)CSCCC(=O)O)O)C)O
InChI
InChI=1S/C24H34O6S/c1-22-8-5-15(25)11-14(22)3-4-16-17-6-9-24(30,19(27)13-31-10-7-20(28)29)23(17,2)12-18(26)21(16)22/h11,16-18,21,26,30H,3-10,12-13H2,1-2H3,(H,28,29)/t16?,17?,18-,21?,22-,23-,24-/m0/s1
InChIKey
XDGQFAAXMMOJNT-YBIJMBQPSA-N
Compound name
3-[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]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.2076 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.21488 203.6
[M+Na]+ 473.19682 207.5
[M+NH4]+ 468.24142 213.1
[M+K]+ 489.17076 198.1
[M-H]- 449.20032 201.6
[M+Na-2H]- 471.18227 203.8
[M]+ 450.20705 203.9
[M]- 450.20815 203.9
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.