PubChemLite - N-(n-(p-chlorobenzoyl)methionyl)-4-(p-anisidino)butyric acid (C23H27ClN2O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)[C@H](CCSC)NC(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C23H27ClN2O5S/c1-31-19-11-9-18(10-12-19)26(14-3-4-21(27)28)23(30)20(13-15-32-2)25-22(29)16-5-7-17(24)8-6-16/h5-12,20H,3-4,13-15H2,1-2H3,(H,25,29)(H,27,28)/t20-/m0/s1

InChIKey

GSLBPPQCMKIKDT-FQEVSTJZSA-N

Compound name

4-(N-[(2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-4-methoxyanilino)butanoic 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]+	479.14021	211.6
[M+Na]+	501.12215	213.4
[M-H]-	477.12565	217.0
[M+NH4]+	496.16675	219.2
[M+K]+	517.09609	209.3
[M+H-H2O]+	461.13019	203.2
[M+HCOO]-	523.13113	221.9
[M+CH3COO]-	537.14678	239.1
[M+Na-2H]-	499.10760	207.4
[M]+	478.13238	219.5
[M]-	478.13348	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.14021

211.6

[M+Na]+

501.12215

213.4

[M-H]-

477.12565

217.0

[M+NH4]+

496.16675

219.2

[M+K]+

517.09609

209.3

[M+H-H2O]+

461.13019

203.2

[M+HCOO]-

523.13113

221.9

[M+CH3COO]-

537.14678

239.1

[M+Na-2H]-

499.10760

207.4

[M]+

478.13238

219.5

[M]-

478.13348

219.5

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

N-(n-(p-chlorobenzoyl)methionyl)-4-(p-anisidino)butyric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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