Dihexyldecyl lauroyl glutamate (C49H95NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)OCC(CCCCCC)CCCCCCCC

InChI

InChI=1S/C49H95NO5/c1-6-11-16-21-24-25-26-29-34-39-47(51)50-46(49(53)55-43-45(36-31-20-15-10-5)38-33-28-23-18-13-8-3)40-41-48(52)54-42-44(35-30-19-14-9-4)37-32-27-22-17-12-7-2/h44-46H,6-43H2,1-5H3,(H,50,51)/t44?,45?,46-/m0/s1

InChIKey

WELLEIPLAKZPQH-DZJLPJKCSA-N

Compound name

bis(2-hexyldecyl) (2S)-2-(dodecanoylamino)pentanedioate

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]+	778.728276	302.7
[M+Na]+	800.710218	309.2
[M-H]-	776.713724	291.7
[M+NH4]+	795.754823	311.0
[M+K]+	816.684158	316.2
[M+H-H2O]+	760.718260	303.5
[M+HCOO]-	822.719201	292.9
[M+CH3COO]-	836.734851	303.7
[M+Na-2H]-	798.695666	283.7
[M]+	777.72045142	301.8
[M]-	777.72154858	301.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.728276

302.7

[M+Na]+

800.710218

309.2

[M-H]-

776.713724

291.7

[M+NH4]+

795.754823

311.0

[M+K]+

816.684158

316.2

[M+H-H2O]+

760.718260

303.5

[M+HCOO]-

822.719201

292.9

[M+CH3COO]-

836.734851

303.7

[M+Na-2H]-

798.695666

283.7

[M]+

777.72045142

301.8

[M]-

777.72154858

301.8

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

Dihexyldecyl lauroyl glutamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe