CID 9547657

(7e)-(1s)-19-nor-9,10-seco-5,7-cholestadiene-1,25-diol

Structural Information

Molecular Formula
C26H44O2
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\CCC[C@@H](C3)O)C
InChI
InChI=1S/C26H44O2/c1-19(8-6-16-25(2,3)28)23-14-15-24-21(10-7-17-26(23,24)4)13-12-20-9-5-11-22(27)18-20/h12-13,19,22-24,27-28H,5-11,14-18H2,1-4H3/b20-12-,21-13+/t19-,22+,23-,24+,26-/m1/s1
InChIKey
LJMDYVKRZKWSKK-UDMMNZRLSA-N
Compound name
(1S,3Z)-3-[(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]cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.33414 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.34142 204.9
[M+Na]+ 411.32336 204.1
[M-H]- 387.32686 206.4
[M+NH4]+ 406.36796 219.6
[M+K]+ 427.29730 197.6
[M+H-H2O]+ 371.33140 199.2
[M+HCOO]- 433.33234 210.5
[M+CH3COO]- 447.34799 218.5
[M+Na-2H]- 409.30881 198.4
[M]+ 388.33359 195.5
[M]- 388.33469 195.5
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.