PubChemLite - Cyclopentane amide deriv. 15e (C18H33N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H33N5O4/c1-4-5-6-7-8-23(3)16(25)15(21-11(2)24)13-9-12(17(26)27)10-14(13)22-18(19)20/h12-15H,4-10H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t12?,13-,14-,15?/m0/s1

InChIKey

SWAYIROKNUBACG-GQKFXUNGSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-[hexyl(methyl)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]+	384.26055	196.3
[M+Na]+	406.24249	194.9
[M-H]-	382.24599	198.7
[M+NH4]+	401.28709	207.6
[M+K]+	422.21643	195.8
[M+H-H2O]+	366.25053	187.7
[M+HCOO]-	428.25147	216.4
[M+CH3COO]-	442.26712	237.4
[M+Na-2H]-	404.22794	188.1
[M]+	383.25272	192.7
[M]-	383.25382	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.26055

196.3

[M+Na]+

406.24249

194.9

[M-H]-

382.24599

198.7

[M+NH4]+

401.28709

207.6

[M+K]+

422.21643

195.8

[M+H-H2O]+

366.25053

187.7

[M+HCOO]-

428.25147

216.4

[M+CH3COO]-

442.26712

237.4

[M+Na-2H]-

404.22794

188.1

[M]+

383.25272

192.7

[M]-

383.25382

192.7

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

Cyclopentane amide deriv. 15e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe