CID 9547522

(5z,7e)-(1s,3r)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

Structural Information

Molecular Formula
C29H48O2
SMILES
CCC(CC)CCC[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
InChI
InChI=1S/C29H48O2/c1-6-22(7-2)11-8-10-20(3)26-15-16-27-23(12-9-17-29(26,27)5)13-14-24-18-25(30)19-28(31)21(24)4/h13-14,20,22,25-28,30-31H,4,6-12,15-19H2,1-3,5H3/b23-13+,24-14-/t20-,25-,26-,27+,28+,29-/m1/s1
InChIKey
QFGMSRFTMOGGMD-YHJZYTGLSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-ethyloctan-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

2
Patents

428.36542 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 215.7
[M+Na]+ 451.35464 214.9
[M-H]- 427.35814 217.0
[M+NH4]+ 446.39924 229.0
[M+K]+ 467.32858 207.3
[M+H-H2O]+ 411.36268 209.6
[M+HCOO]- 473.36362 220.9
[M+CH3COO]- 487.37927 229.7
[M+Na-2H]- 449.34009 204.2
[M]+ 428.36487 207.1
[M]- 428.36597 207.1
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

patents stripe