CID 9547546

1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)vitamin d3 / 1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)cholecalciferol

Structural Information

Molecular Formula
C29H48O5
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]([C@H]([C@@H](C3=C)O)OCCO)O)C
InChI
InChI=1S/C29H48O5/c1-19(8-6-14-28(3,4)33)23-12-13-24-21(9-7-15-29(23,24)5)10-11-22-18-25(31)27(34-17-16-30)26(32)20(22)2/h10-11,19,23-27,30-33H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24+,25-,26-,27-,29-/m1/s1
InChIKey
YKRXLAZFRPNVQD-GLBGDYBGSA-N
Compound name
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.3502 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.35748 222.5
[M+Na]+ 499.33942 221.9
[M-H]- 475.34292 221.5
[M+NH4]+ 494.38402 232.6
[M+K]+ 515.31336 215.4
[M+H-H2O]+ 459.34746 218.0
[M+HCOO]- 521.34840 224.6
[M+CH3COO]- 535.36405 233.0
[M+Na-2H]- 497.32487 213.6
[M]+ 476.34965 215.8
[M]- 476.35075 215.8
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.