CID 9547286

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

Structural Information

Molecular Formula
C25H40O3
SMILES
CC(C)CCCO[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/C25H40O3/c1-17(2)7-6-14-28-24-12-11-22-19(8-5-13-25(22,24)4)9-10-20-15-21(26)16-23(27)18(20)3/h9-10,17,21-24,26-27H,3,5-8,11-16H2,1-2,4H3/b19-9+,20-10-/t21-,22+,23+,24+,25+/m1/s1
InChIKey
QWGDZWGWMIPRQO-CFNSAOOPSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-(4-methylpentoxy)-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

388.29776 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.30504 201.7
[M+Na]+ 411.28698 202.9
[M-H]- 387.29048 203.9
[M+NH4]+ 406.33158 216.7
[M+K]+ 427.26092 196.2
[M+H-H2O]+ 371.29502 195.9
[M+HCOO]- 433.29596 209.6
[M+CH3COO]- 447.31161 219.2
[M+Na-2H]- 409.27243 193.6
[M]+ 388.29721 194.0
[M]- 388.29831 194.0
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.