CID 5283796

(23r)-1alpha,23,25-trihydroxy-23-methylvitamin d3 / (23r)-1alpha,23,25-trihydroxy-23-methylcholecalciferol

Structural Information

Molecular Formula
C28H46O4
SMILES
C[C@H](C[C@](C)(CC(C)(C)O)O)[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/C28H46O4/c1-18(16-27(5,32)17-26(3,4)31)23-11-12-24-20(8-7-13-28(23,24)6)9-10-21-14-22(29)15-25(30)19(21)2/h9-10,18,22-25,29-32H,2,7-8,11-17H2,1,3-6H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,27-,28-/m1/s1
InChIKey
IURVMXSCXUBNCV-JRKPWWIESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4R)-4,6-dihydroxy-4,6-dimethylheptan-2-yl]-7a-methyl-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

446.3396 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 214.6
[M+Na]+ 469.32882 214.2
[M-H]- 445.33232 213.8
[M+NH4]+ 464.37342 225.9
[M+K]+ 485.30276 207.8
[M+H-H2O]+ 429.33686 211.1
[M+HCOO]- 491.33780 215.4
[M+CH3COO]- 505.35345 226.9
[M+Na-2H]- 467.31427 208.0
[M]+ 446.33905 205.3
[M]- 446.34015 205.3
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.