PubChemLite - 3-o-(2-aminoethyl)-25-hydroxyvitamin d3 (C30H51NO2)

Structural Information

Molecular Formula

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](CCC3=C)OCCCN)C

InChI

InChI=1S/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1

InChIKey

RAIPMHBURQASRR-BAUWAPLESA-N

Compound name

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-(3-aminopropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	458.39925	222.7
[M+Na]+	480.38119	220.8
[M-H]-	456.38469	224.3
[M+NH4]+	475.42579	234.7
[M+K]+	496.35513	213.6
[M+H-H2O]+	440.38923	216.2
[M+HCOO]-	502.39017	228.9
[M+CH3COO]-	516.40582	237.9
[M+Na-2H]-	478.36664	213.9
[M]+	457.39142	214.6
[M]-	457.39252	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.39925

222.7

[M+Na]+

480.38119

220.8

[M-H]-

456.38469

224.3

[M+NH4]+

475.42579

234.7

[M+K]+

496.35513

213.6

[M+H-H2O]+

440.38923

216.2

[M+HCOO]-

502.39017

228.9

[M+CH3COO]-

516.40582

237.9

[M+Na-2H]-

478.36664

213.9

[M]+

457.39142

214.6

[M]-

457.39252

214.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-o-(2-aminoethyl)-25-hydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe