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]+ 471.38328 226.5
[M+Na]+ 493.36522 223.9
[M-H]- 469.36872 227.0
[M+NH4]+ 488.40982 237.5
[M+K]+ 509.33916 216.4
[M+H-H2O]+ 453.37326 220.1
[M+HCOO]- 515.37420 230.4
[M+CH3COO]- 529.38985 235.9
[M+Na-2H]- 491.35067 213.7
[M]+ 470.37545 218.3
[M]- 470.37655 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.