PubChemLite - Dg(i-16:0/a-21:0/0:0) (C40H78O5)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C40H78O5/c1-5-37(4)31-27-23-19-15-10-8-6-7-9-11-17-21-25-29-33-40(43)45-38(34-41)35-44-39(42)32-28-24-20-16-13-12-14-18-22-26-30-36(2)3/h36-38,41H,5-35H2,1-4H3/t37?,38-/m0/s1

InChIKey

WZSFVMVDVZNFGY-OALPUDEUSA-N

Compound name

[(2S)-1-hydroxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 18-methylicosanoate

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]+	639.59218	268.8
[M+Na]+	661.57412	273.6
[M-H]-	637.57762	256.2
[M+NH4]+	656.61872	273.9
[M+K]+	677.54806	277.9
[M+H-H2O]+	621.58216	269.6
[M+HCOO]-	683.58310	264.3
[M+CH3COO]-	697.59875	273.3
[M+Na-2H]-	659.55957	252.0
[M]+	638.58435	268.6
[M]-	638.58545	268.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.59218

268.8

[M+Na]+

661.57412

273.6

[M-H]-

637.57762

256.2

[M+NH4]+

656.61872

273.9

[M+K]+

677.54806

277.9

[M+H-H2O]+

621.58216

269.6

[M+HCOO]-

683.58310

264.3

[M+CH3COO]-

697.59875

273.3

[M+Na-2H]-

659.55957

252.0

[M]+

638.58435

268.6

[M]-

638.58545

268.6

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

Dg(i-16:0/a-21:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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