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]+ 577.31598 246.5
[M+Na]+ 599.29792 251.7
[M-H]- 575.30142 247.5
[M+NH4]+ 594.34252 257.0
[M+K]+ 615.27186 238.5
[M+H-H2O]+ 559.30596 234.8
[M+HCOO]- 621.30690 242.9
[M+CH3COO]- 635.32255 252.9
[M+Na-2H]- 597.28337 238.2
[M]+ 576.30815 237.0
[M]- 576.30925 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.