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 203.7
[M+Na]+ 473.19682 206.5
[M-H]- 449.20032 202.4
[M+NH4]+ 468.24142 221.2
[M+K]+ 489.17076 201.8
[M+H-H2O]+ 433.20486 200.7
[M+HCOO]- 495.20580 202.4
[M+CH3COO]- 509.22145 225.6
[M+Na-2H]- 471.18227 202.6
[M]+ 450.20705 202.4
[M]- 450.20815 202.4
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.