CID 9547289

(5z,7e)-(1s,3r)-21-nor-20-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C25H40O4
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2OCCCC(C)(C)O
InChI
InChI=1S/C25H40O4/c1-17-19(15-20(26)16-22(17)27)9-8-18-7-5-13-25(4)21(18)10-11-23(25)29-14-6-12-24(2,3)28/h8-9,20-23,26-28H,1,5-7,10-16H2,2-4H3/b18-8+,19-9-/t20-,21+,22+,23+,25+/m1/s1
InChIKey
AOMQZQQKWZZTNV-OQGZJSIESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-(4-hydroxy-4-methylpentoxy)-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

404.29266 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.29994 204.3
[M+Na]+ 427.28188 205.5
[M-H]- 403.28538 205.2
[M+NH4]+ 422.32648 218.0
[M+K]+ 443.25582 198.9
[M+H-H2O]+ 387.28992 199.4
[M+HCOO]- 449.29086 210.2
[M+CH3COO]- 463.30651 218.7
[M+Na-2H]- 425.26733 198.7
[M]+ 404.29211 196.6
[M]- 404.29321 196.6
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.