PubChemLite - Mimxpcykqkcocc-pmerelpusa-n (C38H35N3O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)C[C@@H](C(=O)NCCC4=CC(=C(C=C4)O)O)NC(=O)C5=CC(=C(C=C5)O)O

InChI

InChI=1S/C38H35N3O7/c42-31-18-16-25(22-33(31)44)20-21-39-37(48)30(40-36(47)26-17-19-32(43)34(45)23-26)24-35(46)41-38(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,22-23,30,42-45H,20-21,24H2,(H,39,48)(H,40,47)(H,41,46)/t30-/m0/s1

InChIKey

MIMXPCYKQKCOCC-PMERELPUSA-N

Compound name

(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-[2-(3,4-dihydroxyphenyl)ethyl]-N'-tritylbutanediamide

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]+	646.25478	244.9
[M+Na]+	668.23672	241.0
[M-H]-	644.24022	253.2
[M+NH4]+	663.28132	239.2
[M+K]+	684.21066	238.2
[M+H-H2O]+	628.24476	231.8
[M+HCOO]-	690.24570	257.1
[M+CH3COO]-	704.26135	268.1
[M+Na-2H]-	666.22217	244.4
[M]+	645.24695	240.7
[M]-	645.24805	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.25478

244.9

[M+Na]+

668.23672

241.0

[M-H]-

644.24022

253.2

[M+NH4]+

663.28132

239.2

[M+K]+

684.21066

238.2

[M+H-H2O]+

628.24476

231.8

[M+HCOO]-

690.24570

257.1

[M+CH3COO]-

704.26135

268.1

[M+Na-2H]-

666.22217

244.4

[M]+

645.24695

240.7

[M]-

645.24805

240.7

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

Mimxpcykqkcocc-pmerelpusa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe