H-ser-tyr-betana (C22H23N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CO)N

InChI

InChI=1S/C22H23N3O4/c23-19(13-26)21(28)25-20(11-14-5-9-18(27)10-6-14)22(29)24-17-8-7-15-3-1-2-4-16(15)12-17/h1-10,12,19-20,26-27H,11,13,23H2,(H,24,29)(H,25,28)/t19-,20-/m0/s1

InChIKey

MAQKGNBGUVFWNR-PMACEKPBSA-N

Compound name

(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)-N-naphthalen-2-ylpropanamide

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]+	394.176126	191.2
[M+Na]+	416.158068	192.7
[M-H]-	392.161574	194.7
[M+NH4]+	411.202673	199.8
[M+K]+	432.132008	189.0
[M+H-H2O]+	376.166110	182.2
[M+HCOO]-	438.167051	209.0
[M+CH3COO]-	452.182701	225.9
[M+Na-2H]-	414.143516	192.2
[M]+	393.16830142	187.6
[M]-	393.16939858	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.176126

191.2

[M+Na]+

416.158068

192.7

[M-H]-

392.161574

194.7

[M+NH4]+

411.202673

199.8

[M+K]+

432.132008

189.0

[M+H-H2O]+

376.166110

182.2

[M+HCOO]-

438.167051

209.0

[M+CH3COO]-

452.182701

225.9

[M+Na-2H]-

414.143516

192.2

[M]+

393.16830142

187.6

[M]-

393.16939858

187.6

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

H-ser-tyr-betana

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe