CID 3086229

86689-89-6

Structural Information

Molecular Formula
C34H54O5
SMILES
C[C@@H](CCCC(C)C)[C@@H]1CC=C2[C@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]([C@@H]4CCCC(=O)OC(=O)C=C)O)C)O)C
InChI
InChI=1S/C34H54O5/c1-7-30(37)39-31(38)13-9-12-23-28(35)17-19-34(6)27-16-18-33(5)25(22(4)11-8-10-21(2)3)14-15-26(33)24(27)20-29(36)32(23)34/h7,15,21-25,27-29,32,35-36H,1,8-14,16-20H2,2-6H3/t22-,23-,24-,25-,27-,28-,29+,32-,33-,34-/m0/s1
InChIKey
DWNPUOOVVWZXRN-UULAKNPHSA-N
Compound name
prop-2-enoyl 4-[(3S,4R,5R,6R,8R,9S,10S,13S,17S)-3,6-dihydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

542.3971 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.40438 239.4
[M+Na]+ 565.38632 238.2
[M-H]- 541.38982 238.3
[M+NH4]+ 560.43092 251.5
[M+K]+ 581.36026 232.7
[M+H-H2O]+ 525.39436 234.2
[M+HCOO]- 587.39530 238.6
[M+CH3COO]- 601.41095 252.9
[M+Na-2H]- 563.37177 228.5
[M]+ 542.39655 236.3
[M]- 542.39765 236.3
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.