CID 9547600

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

Structural Information

Molecular Formula
C31H52O3
SMILES
CCCC[C@@]1(C[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C1=C)O)O
InChI
InChI=1S/C31H52O3/c1-7-8-19-31(34)21-26(32)20-25(23(31)3)14-13-24-12-10-18-30(6)27(15-16-28(24)30)22(2)11-9-17-29(4,5)33/h13-14,22,26-28,32-34H,3,7-12,15-21H2,1-2,4-6H3/b24-13+,25-14-/t22-,26-,27-,28+,30-,31+/m1/s1
InChIKey
WWSMOPFEIPRNEI-MQFBYMRLSA-N
Compound name
(1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-butyl-6-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.39163 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.39891 224.1
[M+Na]+ 495.38085 223.7
[M-H]- 471.38435 224.1
[M+NH4]+ 490.42545 237.1
[M+K]+ 511.35479 216.1
[M+H-H2O]+ 455.38889 219.6
[M+HCOO]- 517.38983 226.8
[M+CH3COO]- 531.40548 234.6
[M+Na-2H]- 493.36630 215.8
[M]+ 472.39108 216.8
[M]- 472.39218 216.8
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.