CID 9547490

1alpha,25-dihydroxy-11alpha-(hydroxymethyl)vitamin d3 / 1alpha,25-dihydroxy-11alpha-(hydroxymethyl)cholecalciferol

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)CO)C
InChI
InChI=1S/C28H46O4/c1-18(7-6-12-27(3,4)32)24-10-11-25-22(13-20(17-29)16-28(24,25)5)9-8-21-14-23(30)15-26(31)19(21)2/h8-9,18,20,23-26,29-32H,2,6-7,10-17H2,1,3-5H3/b21-8-,22-9+/t18-,20+,23-,24-,25+,26+,28-/m1/s1
InChIKey
ZLDIWQSVXSZWOQ-UUKKMLSSSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-6-(hydroxymethyl)-1-[(2R)-6-hydroxy-6-methylheptan-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

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 215.9
[M+Na]+ 469.32882 216.0
[M-H]- 445.33232 215.2
[M+NH4]+ 464.37342 227.4
[M+K]+ 485.30276 208.8
[M+H-H2O]+ 429.33686 211.7
[M+HCOO]- 491.33780 218.2
[M+CH3COO]- 505.35345 227.8
[M+Na-2H]- 467.31427 207.0
[M]+ 446.33905 207.3
[M]- 446.34015 207.3
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.