20696-60-0 (C22H22N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N

InChI

InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)/t17-,20-/m0/s1

InChIKey

NQIHMZLGCZNZBN-PXNSSMCTSA-N

Compound name

(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

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]+	391.176476	188.7
[M+Na]+	413.158418	193.2
[M-H]-	389.161924	191.5
[M+NH4]+	408.203023	199.4
[M+K]+	429.132358	187.5
[M+H-H2O]+	373.166460	180.7
[M+HCOO]-	435.167401	205.6
[M+CH3COO]-	449.183051	196.4
[M+Na-2H]-	411.143866	189.1
[M]+	390.16865142	187.4
[M]-	390.16974858	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.176476

188.7

[M+Na]+

413.158418

193.2

[M-H]-

389.161924

191.5

[M+NH4]+

408.203023

199.4

[M+K]+

429.132358

187.5

[M+H-H2O]+

373.166460

180.7

[M+HCOO]-

435.167401

205.6

[M+CH3COO]-

449.183051

196.4

[M+Na-2H]-

411.143866

189.1

[M]+

390.16865142

187.4

[M]-

390.16974858

187.4

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

20696-60-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe