PubChemLite - Honh-benzylmalonyl-l-alanylglycine-p-nitroanilide (C21H23N5O7)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)NCC(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CC2=CC=CC=C2)C(=O)NO

InChI

InChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1

InChIKey

TZWQPWGUQCSKDW-GUYCJALGSA-N

Compound name

(2S)-2-benzyl-N-hydroxy-N'-[(2S)-1-[[2-(4-nitroanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanediamide

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]+	458.16704	199.8
[M+Na]+	480.14898	196.8
[M-H]-	456.15248	203.5
[M+NH4]+	475.19358	203.6
[M+K]+	496.12292	192.6
[M+H-H2O]+	440.15702	193.9
[M+HCOO]-	502.15796	220.8
[M+CH3COO]-	516.17361	232.6
[M+Na-2H]-	478.13443	200.9
[M]+	457.15921	195.4
[M]-	457.16031	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16704

199.8

[M+Na]+

480.14898

196.8

[M-H]-

456.15248

203.5

[M+NH4]+

475.19358

203.6

[M+K]+

496.12292

192.6

[M+H-H2O]+

440.15702

193.9

[M+HCOO]-

502.15796

220.8

[M+CH3COO]-

516.17361

232.6

[M+Na-2H]-

478.13443

200.9

[M]+

457.15921

195.4

[M]-

457.16031

195.4

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

Honh-benzylmalonyl-l-alanylglycine-p-nitroanilide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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