PubChemLite - 27467-07-8 (C30H37N3O6)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=CC=C1OC)CCN(CCOC(=O)NC2=CC=CC=C2)CCOC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C30H37N3O6/c1-3-21-37-28-24(11-10-16-27(28)36-2)17-18-33(19-22-38-29(34)31-25-12-6-4-7-13-25)20-23-39-30(35)32-26-14-8-5-9-15-26/h4-16H,3,17-23H2,1-2H3,(H,31,34)(H,32,35)

InChIKey

OTQHLZHXIQEYES-UHFFFAOYSA-N

Compound name

2-[2-(3-methoxy-2-propoxyphenyl)ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]ethyl N-phenylcarbamate

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]+	536.27553	231.6
[M+Na]+	558.25747	230.3
[M-H]-	534.26097	240.2
[M+NH4]+	553.30207	235.0
[M+K]+	574.23141	228.7
[M+H-H2O]+	518.26551	218.2
[M+HCOO]-	580.26645	254.4
[M+CH3COO]-	594.28210	255.8
[M+Na-2H]-	556.24292	231.3
[M]+	535.26770	238.3
[M]-	535.26880	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.27553

231.6

[M+Na]+

558.25747

230.3

[M-H]-

534.26097

240.2

[M+NH4]+

553.30207

235.0

[M+K]+

574.23141

228.7

[M+H-H2O]+

518.26551

218.2

[M+HCOO]-

580.26645

254.4

[M+CH3COO]-

594.28210

255.8

[M+Na-2H]-

556.24292

231.3

[M]+

535.26770

238.3

[M]-

535.26880

238.3

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

27467-07-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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