PubChemLite - Dioctyldodecyl lauroyl glutamate (C57H111NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H111NO5/c1-6-11-16-21-26-29-32-37-42-47-55(59)58-54(57(61)63-51-53(45-39-34-25-20-15-10-5)46-41-36-31-28-23-18-13-8-3)48-49-56(60)62-50-52(43-38-33-24-19-14-9-4)44-40-35-30-27-22-17-12-7-2/h52-54H,6-51H2,1-5H3,(H,58,59)/t52?,53?,54-/m0/s1

InChIKey

WLRZTBZLAQJGJP-OKTFGQEQSA-N

Compound name

bis(2-octyldodecyl) (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]+	890.85353	326.5
[M+Na]+	912.83547	331.7
[M-H]-	888.83897	312.6
[M+NH4]+	907.88007	334.8
[M+K]+	928.80941	341.9
[M+H-H2O]+	872.84351	326.5
[M+HCOO]-	934.84445	313.8
[M+CH3COO]-	948.86010	323.5
[M+Na-2H]-	910.82092	304.6
[M]+	889.84570	326.4
[M]-	889.84680	326.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

890.85353

326.5

[M+Na]+

912.83547

331.7

[M-H]-

888.83897

312.6

[M+NH4]+

907.88007

334.8

[M+K]+

928.80941

341.9

[M+H-H2O]+

872.84351

326.5

[M+HCOO]-

934.84445

313.8

[M+CH3COO]-

948.86010

323.5

[M+Na-2H]-

910.82092

304.6

[M]+

889.84570

326.4

[M]-

889.84680

326.4

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

Dioctyldodecyl lauroyl glutamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe