PubChemLite - Chembl56485 (C17H31N5O4)

Structural Information

Molecular Formula

SMILES

CCCCC(C)NC(=O)C([C@H]1CC(C[C@@H]1N=C(N)N)C(=O)O)NC(=O)C

InChI

InChI=1S/C17H31N5O4/c1-4-5-6-9(2)20-15(24)14(21-10(3)23)12-7-11(16(25)26)8-13(12)22-17(18)19/h9,11-14H,4-8H2,1-3H3,(H,20,24)(H,21,23)(H,25,26)(H4,18,19,22)/t9?,11?,12-,13-,14?/m0/s1

InChIKey

NOMJFSMWJGBHSB-UOKOURQSSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-(hexan-2-ylamino)-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]+	370.24488	191.8
[M+Na]+	392.22682	190.4
[M-H]-	368.23032	193.1
[M+NH4]+	387.27142	203.0
[M+K]+	408.20076	190.8
[M+H-H2O]+	352.23486	183.5
[M+HCOO]-	414.23580	210.7
[M+CH3COO]-	428.25145	232.4
[M+Na-2H]-	390.21227	183.6
[M]+	369.23705	186.0
[M]-	369.23815	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.24488

191.8

[M+Na]+

392.22682

190.4

[M-H]-

368.23032

193.1

[M+NH4]+

387.27142

203.0

[M+K]+

408.20076

190.8

[M+H-H2O]+

352.23486

183.5

[M+HCOO]-

414.23580

210.7

[M+CH3COO]-

428.25145

232.4

[M+Na-2H]-

390.21227

183.6

[M]+

369.23705

186.0

[M]-

369.23815

186.0

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

Chembl56485

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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