CID 9547258

1alpha-hydroxy-24-methylvitamin d2 / 1alpha-hydroxy-24-methylergocalciferol

Structural Information

Molecular Formula
C29H46O2
SMILES
C[C@H](/C=C/C(C)(C)C(C)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/C29H46O2/c1-19(2)28(5,6)16-14-20(3)25-12-13-26-22(9-8-15-29(25,26)7)10-11-23-17-24(30)18-27(31)21(23)4/h10-11,14,16,19-20,24-27,30-31H,4,8-9,12-13,15,17-18H2,1-3,5-7H3/b16-14+,22-10+,23-11-/t20-,24-,25-,26+,27+,29-/m1/s1
InChIKey
NIKMORRDAXLLOU-KGDXLVTHSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-5,5,6-trimethylhept-3-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

426.3498 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.35708 212.2
[M+Na]+ 449.33902 212.3
[M-H]- 425.34252 213.9
[M+NH4]+ 444.38362 225.8
[M+K]+ 465.31296 204.8
[M+H-H2O]+ 409.34706 207.4
[M+HCOO]- 471.34800 216.1
[M+CH3COO]- 485.36365 228.8
[M+Na-2H]- 447.32447 202.4
[M]+ 426.34925 202.7
[M]- 426.35035 202.7
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.