CID 9547499

1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin d3 / 1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorcholecalciferol

Structural Information

Molecular Formula
C29H40O2
SMILES
CC1=CC(=CC=C1)C[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C29H40O2/c1-19-7-5-8-22(15-19)16-20(2)26-12-13-27-23(9-6-14-29(26,27)4)10-11-24-17-25(30)18-28(31)21(24)3/h5,7-8,10-11,15,20,25-28,30-31H,3,6,9,12-14,16-18H2,1-2,4H3/b23-10+,24-11-/t20-,25-,26-,27+,28+,29-/m1/s1
InChIKey
BEYXEXVZPQAKRU-VKCKWODRSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-1-(3-methylphenyl)propan-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

1
References

0
Patents

420.30283 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.31011 210.0
[M+Na]+ 443.29205 211.7
[M-H]- 419.29555 215.6
[M+NH4]+ 438.33665 223.4
[M+K]+ 459.26599 203.1
[M+H-H2O]+ 403.30009 202.5
[M+HCOO]- 465.30103 217.7
[M+CH3COO]- 479.31668 226.2
[M+Na-2H]- 441.27750 200.8
[M]+ 420.30228 199.9
[M]- 420.30338 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.