CID 9547349

25-hydroxy-16,17,23,24-tetradehydrovitamin d3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol

Structural Information

Molecular Formula
C27H40O2
SMILES
C[C@H](C/C=C/C(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/C27H40O2/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/h6,11-12,14,16,20,23,25,28-29H,1,7-10,13,15,17-18H2,2-5H3/b16-6+,21-11+,22-12-/t20-,23+,25+,27-/m1/s1
InChIKey
BHWGGPXSQWTJKO-FRHDWKPBSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-6-hydroxy-6-methylhept-4-en-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

1
Patents

396.30283 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.31011 204.6
[M+Na]+ 419.29205 205.9
[M-H]- 395.29555 206.8
[M+NH4]+ 414.33665 219.3
[M+K]+ 435.26599 198.0
[M+H-H2O]+ 379.30009 199.2
[M+HCOO]- 441.30103 211.8
[M+CH3COO]- 455.31668 220.2
[M+Na-2H]- 417.27750 198.1
[M]+ 396.30228 196.0
[M]- 396.30338 196.0
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.