CID 9547503

(5z,7e)-(1s,3r,11s)-11-ethynyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C29H44O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C#C)C
InChI
InChI=1S/C29H44O3/c1-7-21-15-23(11-10-22-16-24(30)17-27(31)20(22)3)26-13-12-25(29(26,6)18-21)19(2)9-8-14-28(4,5)32/h1,10-11,19,21,24-27,30-32H,3,8-9,12-18H2,2,4-6H3/b22-10-,23-11+/t19-,21+,24-,25-,26+,27+,29-/m1/s1
InChIKey
LMGSSQQCVWGJKN-AOFGDPGASA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-6-ethynyl-1-[(2R)-6-hydroxy-6-methylheptan-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

440.32904 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.33632 216.8
[M+Na]+ 463.31826 221.9
[M-H]- 439.32176 216.8
[M+NH4]+ 458.36286 228.2
[M+K]+ 479.29220 210.0
[M+H-H2O]+ 423.32630 207.0
[M+HCOO]- 485.32724 216.9
[M+CH3COO]- 499.34289 232.0
[M+Na-2H]- 461.30371 207.5
[M]+ 440.32849 203.9
[M]- 440.32959 203.9
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.