PubChemLite - Zbzphzuzocattg-umsftdkqsa-n (C41H38N4O5)

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=CC6=CC=CC=C6N5

InChI

InChI=1S/C41H38N4O5/c1-49-32-22-24-37(50-2)35(27-32)44-39(47)34(43-40(48)36-26-28-14-12-13-21-33(28)42-36)23-25-38(46)45-41(29-15-6-3-7-16-29,30-17-8-4-9-18-30)31-19-10-5-11-20-31/h3-22,24,26-27,34,42H,23,25H2,1-2H3,(H,43,48)(H,44,47)(H,45,46)/t34-/m0/s1

InChIKey

ZBZPHZUZOCATTG-UMSFTDKQSA-N

Compound name

(2S)-N-(2,5-dimethoxyphenyl)-2-(1H-indole-2-carbonylamino)-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]+	667.29152	250.9
[M+Na]+	689.27346	248.1
[M-H]-	665.27696	262.8
[M+NH4]+	684.31806	247.5
[M+K]+	705.24740	243.9
[M+H-H2O]+	649.28150	237.2
[M+HCOO]-	711.28244	266.3
[M+CH3COO]-	725.29809	274.6
[M+Na-2H]-	687.25891	251.9
[M]+	666.28369	250.7
[M]-	666.28479	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.29152

250.9

[M+Na]+

689.27346

248.1

[M-H]-

665.27696

262.8

[M+NH4]+

684.31806

247.5

[M+K]+

705.24740

243.9

[M+H-H2O]+

649.28150

237.2

[M+HCOO]-

711.28244

266.3

[M+CH3COO]-

725.29809

274.6

[M+Na-2H]-

687.25891

251.9

[M]+

666.28369

250.7

[M]-

666.28479

250.7

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

Zbzphzuzocattg-umsftdkqsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe