CID 5283776

(5z,7e)-(1s,2r,3r)-2-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@@H]1[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)/C(=C)[C@H]1O)O
InChI
InChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h11-12,18,20,23-26,29-31H,2,7-10,13-17H2,1,3-6H3/b21-11+,22-12-/t18-,20-,23-,24+,25-,26-,28-/m1/s1
InChIKey
PSWKLSOBPNHZSY-FQJGWPOGSA-N
Compound name
(1R,2R,3S,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]-2-methyl-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

9
Patents

430.3447 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 212.6
[M+Na]+ 453.33392 213.4
[M-H]- 429.33742 213.4
[M+NH4]+ 448.37852 225.6
[M+K]+ 469.30786 206.2
[M+H-H2O]+ 413.34196 208.2
[M+HCOO]- 475.34290 216.3
[M+CH3COO]- 489.35855 227.6
[M+Na-2H]- 451.31937 203.7
[M]+ 430.34415 204.3
[M]- 430.34525 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe