PubChemLite - O-(2-diisopropylaminoethyl)-n-benzoyl-dl-tyrosyl-di-n-propylamide oxalate (C30H45N3O3)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN(C(C)C)C(C)C)NC(=O)C2=CC=CC=C2

InChI

InChI=1S/C30H45N3O3/c1-7-18-32(19-8-2)30(35)28(31-29(34)26-12-10-9-11-13-26)22-25-14-16-27(17-15-25)36-21-20-33(23(3)4)24(5)6/h9-17,23-24,28H,7-8,18-22H2,1-6H3,(H,31,34)

InChIKey

LDUPSTFEIPMOLM-UHFFFAOYSA-N

Compound name

N-[3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]benzamide

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]+	496.35338	232.6
[M+Na]+	518.33532	229.6
[M-H]-	494.33882	239.1
[M+NH4]+	513.37992	238.8
[M+K]+	534.30926	228.9
[M+H-H2O]+	478.34336	221.2
[M+HCOO]-	540.34430	251.4
[M+CH3COO]-	554.35995	259.3
[M+Na-2H]-	516.32077	225.4
[M]+	495.34555	237.5
[M]-	495.34665	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.35338

232.6

[M+Na]+

518.33532

229.6

[M-H]-

494.33882

239.1

[M+NH4]+

513.37992

238.8

[M+K]+

534.30926

228.9

[M+H-H2O]+

478.34336

221.2

[M+HCOO]-

540.34430

251.4

[M+CH3COO]-

554.35995

259.3

[M+Na-2H]-

516.32077

225.4

[M]+

495.34555

237.5

[M]-

495.34665

237.5

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

O-(2-diisopropylaminoethyl)-n-benzoyl-dl-tyrosyl-di-n-propylamide oxalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe