PubChemLite - (3s,4s)-3-[1-acetamido-2-(4-methylazocan-1-yl)-2-oxo-ethyl]-4-guanidino-cyclopentanecarboxylic acid (C19H33N5O4)

Structural Information

Molecular Formula

SMILES

CC1CCCCN(CC1)C(=O)C([C@H]2CC(C[C@@H]2N=C(N)N)C(=O)O)NC(=O)C

InChI

InChI=1S/C19H33N5O4/c1-11-5-3-4-7-24(8-6-11)17(26)16(22-12(2)25)14-9-13(18(27)28)10-15(14)23-19(20)21/h11,13-16H,3-10H2,1-2H3,(H,22,25)(H,27,28)(H4,20,21,23)/t11?,13?,14-,15-,16?/m0/s1

InChIKey

KCQIKNVXKHIFLK-JOKIWKHMSA-N

Compound name

trans-(3R,4S)-3-[1-acetamido-2-(4-methylazocan-1-yl)-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]+	396.26055	182.1
[M+Na]+	418.24249	183.3
[M-H]-	394.24599	183.7
[M+NH4]+	413.28709	186.4
[M+K]+	434.21643	183.9
[M+H-H2O]+	378.25053	177.2
[M+HCOO]-	440.25147	188.3
[M+CH3COO]-	454.26712	243.5
[M+Na-2H]-	416.22794	175.7
[M]+	395.25272	177.5
[M]-	395.25382	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.26055

182.1

[M+Na]+

418.24249

183.3

[M-H]-

394.24599

183.7

[M+NH4]+

413.28709

186.4

[M+K]+

434.21643

183.9

[M+H-H2O]+

378.25053

177.2

[M+HCOO]-

440.25147

188.3

[M+CH3COO]-

454.26712

243.5

[M+Na-2H]-

416.22794

175.7

[M]+

395.25272

177.5

[M]-

395.25382

177.5

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

(3s,4s)-3-[1-acetamido-2-(4-methylazocan-1-yl)-2-oxo-ethyl]-4-guanidino-cyclopentanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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