CID 9547597

(10e)-19-(3-carboxylpropyl)vitamin d3 / (10e)-19-(3-carboxylpropyl)cholecalciferol

Structural Information

Molecular Formula
C31H50O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CC\C3=C/CCCC(=O)O)O)C
InChI
InChI=1S/C31H50O3/c1-22(2)9-7-10-23(3)28-18-19-29-25(12-8-20-31(28,29)4)14-15-26-21-27(32)17-16-24(26)11-5-6-13-30(33)34/h11,14-15,22-23,27-29,32H,5-10,12-13,16-21H2,1-4H3,(H,33,34)/b24-11+,25-14+,26-15-/t23-,27+,28-,29+,31-/m1/s1
InChIKey
AVESXZIXJGDLRC-LVAGTQQESA-N
Compound name
(5E)-5-[(2Z,4S)-2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-hydroxycyclohexylidene]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.376 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.383276 226.5
[M+Na]+ 493.365218 223.9
[M-H]- 469.368724 227.0
[M+NH4]+ 488.409823 237.5
[M+K]+ 509.339158 216.4
[M+H-H2O]+ 453.373260 220.1
[M+HCOO]- 515.374201 230.4
[M+CH3COO]- 529.389851 235.9
[M+Na-2H]- 491.350666 213.7
[M]+ 470.37545142 218.3
[M]- 470.37654858 218.3
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.