CID 5283683

25-hydroxy-16,17-didehydrovitamin d3 / 25-hydroxy-16,17-didehydrocholecalciferol

Structural Information

Molecular Formula
C27H42O2
SMILES
C[C@H](CCCC(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H42O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,6-10,13,15-18H2,2-5H3/b21-11+,22-12-/t20-,23+,25+,27-/m1/s1
InChIKey
KUUGNMDWOAKHHG-JQJQXOMGSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

398.31848 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 205.7
[M+Na]+ 421.30770 206.7
[M-H]- 397.31120 207.8
[M+NH4]+ 416.35230 220.3
[M+K]+ 437.28164 199.3
[M+H-H2O]+ 381.31574 200.1
[M+HCOO]- 443.31668 212.6
[M+CH3COO]- 457.33233 221.6
[M+Na-2H]- 419.29315 199.2
[M]+ 398.31793 197.8
[M]- 398.31903 197.8
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

patents stripe