CID 24779631

25-hydroxy[26,27-methyl]vitamin d3 3beta-(1,2-epoxypropyl)ether

Structural Information

Molecular Formula
C29H46O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)OC4CO4)C
InChI
InChI=1S/C29H46O3/c1-20-10-13-24(32-27-19-31-27)18-23(20)12-11-22-9-7-17-29(5)25(14-15-26(22)29)21(2)8-6-16-28(3,4)30/h11-12,21,24-27,30H,1,6-10,13-19H2,2-5H3/b22-11+,23-12-/t21-,24+,25-,26+,27?,29-/m1/s1
InChIKey
ZVTCDSVEACOJSM-DVVMEBMCSA-N
Compound name
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(5S)-2-methylidene-5-(oxiran-2-yloxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.3447 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 208.0
[M+Na]+ 465.33392 209.3
[M-H]- 441.33742 215.0
[M+NH4]+ 460.37852 215.2
[M+K]+ 481.30786 204.6
[M+H-H2O]+ 425.34196 202.4
[M+HCOO]- 487.34290 213.6
[M+CH3COO]- 501.35855 232.3
[M+Na-2H]- 463.31937 202.2
[M]+ 442.34415 205.1
[M]- 442.34525 205.1
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.