PubChemLite - Lmgl02010312 (C37H72O5)

Structural Information

Molecular Formula

SMILES

[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-33-35(38)34-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/i33D2,34D2,35D

InChIKey

WDSOLIGXMKFAGU-WJZUKHFDSA-N

Compound name

(1,1,2,3,3-pentadeuterio-3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate

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]+	602.57662	251.4
[M+Na]+	624.55856	253.8
[M-H]-	600.56206	239.4
[M+NH4]+	619.60316	253.9
[M+K]+	640.53250	258.8
[M+H-H2O]+	584.56660	245.8
[M+HCOO]-	646.56754	258.3
[M+CH3COO]-	660.58319	265.3
[M+Na-2H]-	622.54401	234.6
[M]+	601.56879	255.5
[M]-	601.56989	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.57662

251.4

[M+Na]+

624.55856

253.8

[M-H]-

600.56206

239.4

[M+NH4]+

619.60316

253.9

[M+K]+

640.53250

258.8

[M+H-H2O]+

584.56660

245.8

[M+HCOO]-

646.56754

258.3

[M+CH3COO]-

660.58319

265.3

[M+Na-2H]-

622.54401

234.6

[M]+

601.56879

255.5

[M]-

601.56989

255.5

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

Lmgl02010312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe