PubChemLite - (3s,4r)-3-[1-acetamido-2-[cyclopropylmethyl(propyl)amino]-2-oxo-ethyl]-4-guanidino-pyrrolidine-1-carboxylic acid (C17H30N6O4)

Structural Information

Molecular Formula

SMILES

CCCN(CC1CC1)C(=O)C([C@H]2CN(C[C@@H]2N=C(N)N)C(=O)O)NC(=O)C

InChI

InChI=1S/C17H30N6O4/c1-3-6-22(7-11-4-5-11)15(25)14(20-10(2)24)12-8-23(17(26)27)9-13(12)21-16(18)19/h11-14H,3-9H2,1-2H3,(H,20,24)(H,26,27)(H4,18,19,21)/t12-,13-,14?/m0/s1

InChIKey

GBBIYGKNNJTZHI-RFHHWMCGSA-N

Compound name

(3R,4R)-3-[1-acetamido-2-[cyclopropylmethyl(propyl)amino]-2-oxoethyl]-4-(diaminomethylideneamino)pyrrolidine-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]+	383.24013	184.2
[M+Na]+	405.22207	185.6
[M-H]-	381.22557	189.8
[M+NH4]+	400.26667	190.2
[M+K]+	421.19601	183.2
[M+H-H2O]+	365.23011	176.5
[M+HCOO]-	427.23105	204.1
[M+CH3COO]-	441.24670	235.9
[M+Na-2H]-	403.20752	178.8
[M]+	382.23230	183.1
[M]-	382.23340	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.24013

184.2

[M+Na]+

405.22207

185.6

[M-H]-

381.22557

189.8

[M+NH4]+

400.26667

190.2

[M+K]+

421.19601

183.2

[M+H-H2O]+

365.23011

176.5

[M+HCOO]-

427.23105

204.1

[M+CH3COO]-

441.24670

235.9

[M+Na-2H]-

403.20752

178.8

[M]+

382.23230

183.1

[M]-

382.23340

183.1

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

(3s,4r)-3-[1-acetamido-2-[cyclopropylmethyl(propyl)amino]-2-oxo-ethyl]-4-guanidino-pyrrolidine-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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