PubChemLite - 3-deoxyvitamin d3 (C27H44)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\CCCCC3=C)C

InChI

InChI=1S/C27H44/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3/h15-16,20,22,25-26H,3,6-14,17-19H2,1-2,4-5H3/b23-15-,24-16+/t22-,25-,26+,27-/m1/s1

InChIKey

FXKMDILIEQILCA-VDVRBEGSSA-N

Compound name

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

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]+	369.35158	202.0
[M+Na]+	391.33352	201.3
[M-H]-	367.33702	205.8
[M+NH4]+	386.37812	218.6
[M+K]+	407.30746	194.2
[M+H-H2O]+	351.34156	194.7
[M+HCOO]-	413.34250	210.6
[M+CH3COO]-	427.35815	221.9
[M+Na-2H]-	389.31897	192.7
[M]+	368.34375	192.5
[M]-	368.34485	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.35158

202.0

[M+Na]+

391.33352

201.3

[M-H]-

367.33702

205.8

[M+NH4]+

386.37812

218.6

[M+K]+

407.30746

194.2

[M+H-H2O]+

351.34156

194.7

[M+HCOO]-

413.34250

210.6

[M+CH3COO]-

427.35815

221.9

[M+Na-2H]-

389.31897

192.7

[M]+

368.34375

192.5

[M]-

368.34485

192.5

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

3-deoxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe