CID 17756764

(1s)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol

Structural Information

Molecular Formula
C24H36O2
SMILES
C[C@H](CC=C)[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/C24H36O2/c1-5-7-16(2)21-11-12-22-18(8-6-13-24(21,22)4)9-10-19-14-20(25)15-23(26)17(19)3/h5,9-10,16,20-23,25-26H,1,3,6-8,11-15H2,2,4H3/b18-9+,19-10-/t16-,20-,21-,22+,23+,24-/m1/s1
InChIKey
DLAROWCGUOELFW-MSGYDIBBSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-pent-4-en-2-yl]-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

356.27155 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.27883 193.1
[M+Na]+ 379.26077 195.3
[M-H]- 355.26427 195.6
[M+NH4]+ 374.30537 209.5
[M+K]+ 395.23471 187.4
[M+H-H2O]+ 339.26881 187.7
[M+HCOO]- 401.26975 201.4
[M+CH3COO]- 415.28540 213.3
[M+Na-2H]- 377.24622 185.3
[M]+ 356.27100 182.9
[M]- 356.27210 182.9
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.