PubChemLite - Chembl292876 (C35H54N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC(=O)N(CC1=CC=CC=C1)CC(CN(CC2=CC=CC=C2)C(=O)OCCCCCCCC)O

InChI

InChI=1S/C35H54N2O5/c1-3-5-7-9-11-19-25-41-34(39)36(27-31-21-15-13-16-22-31)29-33(38)30-37(28-32-23-17-14-18-24-32)35(40)42-26-20-12-10-8-6-4-2/h13-18,21-24,33,38H,3-12,19-20,25-30H2,1-2H3

InChIKey

VMIYTUUDRDRQQS-UHFFFAOYSA-N

Compound name

octyl N-benzyl-N-[3-[benzyl(octoxycarbonyl)amino]-2-hydroxypropyl]carbamate

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]+	583.41054	256.2
[M+Na]+	605.39248	250.7
[M-H]-	581.39598	259.6
[M+NH4]+	600.43708	258.1
[M+K]+	621.36642	248.1
[M+H-H2O]+	565.40052	243.3
[M+HCOO]-	627.40146	273.0
[M+CH3COO]-	641.41711	265.5
[M+Na-2H]-	603.37793	248.8
[M]+	582.40271	264.8
[M]-	582.40381	264.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.41054

256.2

[M+Na]+

605.39248

250.7

[M-H]-

581.39598

259.6

[M+NH4]+

600.43708

258.1

[M+K]+

621.36642

248.1

[M+H-H2O]+

565.40052

243.3

[M+HCOO]-

627.40146

273.0

[M+CH3COO]-

641.41711

265.5

[M+Na-2H]-

603.37793

248.8

[M]+

582.40271

264.8

[M]-

582.40381

264.8

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

Chembl292876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe