CID 16623

2203-97-6

Structural Information

Molecular Formula
C25H34O8
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O
InChI
InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1
InChIKey
VWQWXZAWFPZJDA-CGVGKPPMSA-N
Compound name
4-[2-[(8S,9S,10R,11S,13S,14S,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-oxoethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

360
References

9069
Patents

462.22537 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.23265 207.6
[M+Na]+ 485.21459 210.3
[M-H]- 461.21809 206.9
[M+NH4]+ 480.25919 223.8
[M+K]+ 501.18853 207.0
[M+H-H2O]+ 445.22263 203.9
[M+HCOO]- 507.22357 210.1
[M+CH3COO]- 521.23922 229.6
[M+Na-2H]- 483.20004 205.3
[M]+ 462.22482 205.0
[M]- 462.22592 205.0
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.