PubChemLite - N-(bromoacetyl)-beta-alanyl-n-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-l-serinamide (C18H23BrN4O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCNC(=O)[C@H](CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O

InChI

InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1

InChIKey

IYAWTDCWUJJPHZ-ZDUSSCGKSA-N

Compound name

2-[4-[2-[[(2S)-2-[3-[(2-bromoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]ethyl]anilino]-2-oxoacetic 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]+	487.08228	198.4
[M+Na]+	509.06422	199.4
[M-H]-	485.06772	199.7
[M+NH4]+	504.10882	205.5
[M+K]+	525.03816	189.3
[M+H-H2O]+	469.07226	192.4
[M+HCOO]-	531.07320	214.2
[M+CH3COO]-	545.08885	236.0
[M+Na-2H]-	507.04967	196.0
[M]+	486.07445	214.4
[M]-	486.07555	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.08228

198.4

[M+Na]+

509.06422

199.4

[M-H]-

485.06772

199.7

[M+NH4]+

504.10882

205.5

[M+K]+

525.03816

189.3

[M+H-H2O]+

469.07226

192.4

[M+HCOO]-

531.07320

214.2

[M+CH3COO]-

545.08885

236.0

[M+Na-2H]-

507.04967

196.0

[M]+

486.07445

214.4

[M]-

486.07555

214.4

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

N-(bromoacetyl)-beta-alanyl-n-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-l-serinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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