PubChemLite - Dg(i-19:0/0:0/i-18:0) (C40H78O5)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)O

InChI

InChI=1S/C40H78O5/c1-36(2)30-26-22-18-14-10-6-5-7-12-16-20-24-28-32-39(42)44-34-38(41)35-45-40(43)33-29-25-21-17-13-9-8-11-15-19-23-27-31-37(3)4/h36-38,41H,5-35H2,1-4H3/t38-/m1/s1

InChIKey

AWQRQXUYOMTEMY-KXQOOQHDSA-N

Compound name

[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] 17-methyloctadecanoate

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-19:0/0:0/i-18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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