PubChemLite - 172964-15-7 (C33H57NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C)(C)C(=O)OCC(CN(CC1=CC=CC=C1)CC(COC(=O)C(C)(C)CCCCCC)O)O

InChI

InChI=1S/C33H57NO6/c1-7-9-11-16-20-32(3,4)30(37)39-25-28(35)23-34(22-27-18-14-13-15-19-27)24-29(36)26-40-31(38)33(5,6)21-17-12-10-8-2/h13-15,18-19,28-29,35-36H,7-12,16-17,20-26H2,1-6H3

InChIKey

XIGOSJBUBGZVSV-UHFFFAOYSA-N

Compound name

[3-[benzyl-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl]amino]-2-hydroxypropyl] 2,2-dimethyloctanoate

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]+	564.42588	225.3
[M+Na]+	586.40782	234.1
[M-H]-	562.41132	224.7
[M+NH4]+	581.45242	233.8
[M+K]+	602.38176	233.2
[M+H-H2O]+	546.41586	224.7
[M+HCOO]-	608.41680	229.5
[M+CH3COO]-	622.43245	258.2
[M+Na-2H]-	584.39327	214.6
[M]+	563.41805	226.7
[M]-	563.41915	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.42588

225.3

[M+Na]+

586.40782

234.1

[M-H]-

562.41132

224.7

[M+NH4]+

581.45242

233.8

[M+K]+

602.38176

233.2

[M+H-H2O]+

546.41586

224.7

[M+HCOO]-

608.41680

229.5

[M+CH3COO]-

622.43245

258.2

[M+Na-2H]-

584.39327

214.6

[M]+

563.41805

226.7

[M]-

563.41915

226.7

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

172964-15-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe