CID 9547555

(5z,7e)-(1s,3r)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19)-cholestatrien-22-yne-1,3,25-triol

Structural Information

Molecular Formula
C30H46O3
SMILES
CCC(CC)(CCC#C[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,21,25-28,31-33H,4,6-7,9-10,12,15-20H2,1-3,5H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
InChIKey
NZVVDVWTKZQJLY-UTYBNXLZSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynon-3-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.3447 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.35198 222.2
[M+Na]+ 477.33392 226.3
[M-H]- 453.33742 221.7
[M+NH4]+ 472.37852 232.9
[M+K]+ 493.30786 214.0
[M+H-H2O]+ 437.34196 211.8
[M+HCOO]- 499.34290 221.9
[M+CH3COO]- 513.35855 232.3
[M+Na-2H]- 475.31937 212.8
[M]+ 454.34415 209.0
[M]- 454.34525 209.0
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.