PubChemLite - Schembl31469201 (C50H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C50H94O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-48(51)54-45-47(56-50(53)44-41-38-35-32-27-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h19,22,47H,4-18,20-21,23-46H2,1-3H3/b22-19-/t47-/m1/s1

InChIKey

PMHPAVPAGLAMOD-AHIIZLPLSA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-pentadecanoyloxypropyl] hexadecanoate

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]+	791.71228	301.7
[M+Na]+	813.69422	306.1
[M-H]-	789.69772	286.5
[M+NH4]+	808.73882	308.8
[M+K]+	829.66816	312.8
[M+H-H2O]+	773.70226	302.4
[M+HCOO]-	835.70320	299.2
[M+CH3COO]-	849.71885	300.4
[M+Na-2H]-	811.67967	281.6
[M]+	790.70445	302.9
[M]-	790.70555	302.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.71228

301.7

[M+Na]+

813.69422

306.1

[M-H]-

789.69772

286.5

[M+NH4]+

808.73882

308.8

[M+K]+

829.66816

312.8

[M+H-H2O]+

773.70226

302.4

[M+HCOO]-

835.70320

299.2

[M+CH3COO]-

849.71885

300.4

[M+Na-2H]-

811.67967

281.6

[M]+

790.70445

302.9

[M]-

790.70555

302.9

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

Schembl31469201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe