PubChemLite - Chembl56700 (C20H29N5O4)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC=CC=C1)C(=O)C([C@H]2CC(C[C@@H]2N=C(N)N)C(=O)O)NC(=O)C

InChI

InChI=1S/C20H29N5O4/c1-3-25(11-13-7-5-4-6-8-13)18(27)17(23-12(2)26)15-9-14(19(28)29)10-16(15)24-20(21)22/h4-8,14-17H,3,9-11H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24)/t14?,15-,16-,17?/m0/s1

InChIKey

NXFYJBBPKMHISJ-YZUHTNEWSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-[benzyl(ethyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic 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]+	404.22923	197.8
[M+Na]+	426.21117	196.5
[M-H]-	402.21467	203.7
[M+NH4]+	421.25577	207.9
[M+K]+	442.18511	196.7
[M+H-H2O]+	386.21921	188.5
[M+HCOO]-	448.22015	218.8
[M+CH3COO]-	462.23580	239.3
[M+Na-2H]-	424.19662	191.5
[M]+	403.22140	192.9
[M]-	403.22250	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.22923

197.8

[M+Na]+

426.21117

196.5

[M-H]-

402.21467

203.7

[M+NH4]+

421.25577

207.9

[M+K]+

442.18511

196.7

[M+H-H2O]+

386.21921

188.5

[M+HCOO]-

448.22015

218.8

[M+CH3COO]-

462.23580

239.3

[M+Na-2H]-

424.19662

191.5

[M]+

403.22140

192.9

[M]-

403.22250

192.9

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

Chembl56700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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