CID 9547489

1alpha,25-dihydroxy-11alpha-methoxyvitamin d3 / 1alpha,25-dihydroxy-11alpha-methoxycholecalciferol

Structural Information

Molecular Formula
C28H46O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)OC)C
InChI
InChI=1S/C28H46O4/c1-18(8-7-13-27(3,4)31)24-11-12-25-21(15-23(32-6)17-28(24,25)5)10-9-20-14-22(29)16-26(30)19(20)2/h9-10,18,22-26,29-31H,2,7-8,11-17H2,1,3-6H3/b20-9-,21-10+/t18-,22-,23+,24-,25+,26+,28-/m1/s1
InChIKey
VCPAUMJVWKQSBU-IQZWSEMJSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-6-methoxy-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

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 215.4
[M+Na]+ 469.32882 215.9
[M-H]- 445.33232 216.1
[M+NH4]+ 464.37342 227.6
[M+K]+ 485.30276 209.5
[M+H-H2O]+ 429.33686 210.9
[M+HCOO]- 491.33780 219.2
[M+CH3COO]- 505.35345 229.9
[M+Na-2H]- 467.31427 206.9
[M]+ 446.33905 208.6
[M]- 446.34015 208.6
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.