PubChemLite - Hkxkuwbstiihiu-hkbqpedesa-n (C39H37N3O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)OC)NC(=O)[C@H](CCC(=O)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC(=C(C=C5)O)O

InChI

InChI=1S/C39H37N3O7/c1-48-30-19-22-35(49-2)32(25-30)41-38(47)31(40-37(46)26-18-21-33(43)34(44)24-26)20-23-36(45)42-39(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-19,21-22,24-25,31,43-44H,20,23H2,1-2H3,(H,40,46)(H,41,47)(H,42,45)/t31-/m0/s1

InChIKey

HKXKUWBSTIIHIU-HKBQPEDESA-N

Compound name

(2S)-2-[(3,4-dihydroxybenzoyl)amino]-N-(2,5-dimethoxyphenyl)-N'-tritylpentanediamide

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]+	660.27038	251.8
[M+Na]+	682.25232	248.2
[M-H]-	658.25582	262.3
[M+NH4]+	677.29692	246.6
[M+K]+	698.22626	246.3
[M+H-H2O]+	642.26036	237.6
[M+HCOO]-	704.26130	266.3
[M+CH3COO]-	718.27695	273.9
[M+Na-2H]-	680.23777	251.2
[M]+	659.26255	250.9
[M]-	659.26365	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.27038

251.8

[M+Na]+

682.25232

248.2

[M-H]-

658.25582

262.3

[M+NH4]+

677.29692

246.6

[M+K]+

698.22626

246.3

[M+H-H2O]+

642.26036

237.6

[M+HCOO]-

704.26130

266.3

[M+CH3COO]-

718.27695

273.9

[M+Na-2H]-

680.23777

251.2

[M]+

659.26255

250.9

[M]-

659.26365

250.9

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

Hkxkuwbstiihiu-hkbqpedesa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe