CID 9547505

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

Structural Information

Molecular Formula
C29H44O3
SMILES
CCC(CC)(CC#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/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,20,24-27,30-32H,4,6-7,9,11,14-19H2,1-3,5H3/b22-12+,23-13-/t20-,24-,25-,26+,27+,28-/m1/s1
InChIKey
KRSRSAUITIENKH-KBNXZVMKSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-ethyl-6-hydroxyoct-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

440.32904 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.33632 218.6
[M+Na]+ 463.31826 223.1
[M-H]- 439.32176 218.3
[M+NH4]+ 458.36286 229.8
[M+K]+ 479.29220 211.0
[M+H-H2O]+ 423.32630 208.4
[M+HCOO]- 485.32724 218.7
[M+CH3COO]- 499.34289 229.6
[M+Na-2H]- 461.30371 209.6
[M]+ 440.32849 205.1
[M]- 440.32959 205.1
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.