CID 11685790

Co2-1068

Structural Information

Molecular Formula
C35H44O7
SMILES
CC(=O)C1=CC=C(C=C1)C#C[C@]2(CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5C(=O)COC(=O)CCC(=O)O)C)C)O
InChI
InChI=1S/C35H44O7/c1-22(36)24-6-4-23(5-7-24)14-17-35(41)19-18-33(2)25(20-35)8-9-26-27-10-11-29(34(27,3)16-15-28(26)33)30(37)21-42-32(40)13-12-31(38)39/h4-7,25-29,41H,8-13,15-16,18-21H2,1-3H3,(H,38,39)/t25-,26+,27+,28+,29-,33+,34+,35-/m1/s1
InChIKey
VGGOCXQMNSPMBC-AHUVBYTPSA-N
Compound name
4-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-acetylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.3087 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.315976 246.5
[M+Na]+ 599.297918 251.7
[M-H]- 575.301424 247.5
[M+NH4]+ 594.342523 257.0
[M+K]+ 615.271858 238.5
[M+H-H2O]+ 559.305960 234.8
[M+HCOO]- 621.306901 242.9
[M+CH3COO]- 635.322551 252.9
[M+Na-2H]- 597.283366 238.2
[M]+ 576.30815142 237.0
[M]- 576.30924858 237.0
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.