CID 9547688

(5z,7e)-(1s,3r)-18-(5-hydroxy-5-methyl-2-hexynyloxy)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

Structural Information

Molecular Formula
C29H44O4
SMILES
CC(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)COCC#CCC(C)(C)O
InChI
InChI=1S/C29H44O4/c1-20(2)25-12-13-26-22(10-11-23-17-24(30)18-27(31)21(23)3)9-8-15-29(25,26)19-33-16-7-6-14-28(4,5)32/h10-11,20,24-27,30-32H,3,8-9,12-19H2,1-2,4-5H3/b22-10+,23-11-/t24-,25-,26+,27+,29+/m1/s1
InChIKey
VCLPJMLQLXISEJ-LTNBWTJJSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-7a-[(5-hydroxy-5-methylhex-2-ynoxy)methyl]-1-propan-2-yl-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

456.32397 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 220.6
[M+Na]+ 479.31319 224.9
[M-H]- 455.31669 220.3
[M+NH4]+ 474.35779 231.2
[M+K]+ 495.28713 213.6
[M+H-H2O]+ 439.32123 210.3
[M+HCOO]- 501.32217 220.9
[M+CH3COO]- 515.33782 231.6
[M+Na-2H]- 477.29864 212.0
[M]+ 456.32342 208.5
[M]- 456.32452 208.5
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.