PubChemLite - Cyclopentane amide deriv. 15l (C18H31N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H31N5O4/c1-3-6-23(9-11-4-5-11)16(25)15(21-10(2)24)13-7-12(17(26)27)8-14(13)22-18(19)20/h11-15H,3-9H2,1-2H3,(H,21,24)(H,26,27)(H4,19,20,22)/t12?,13-,14-,15?/m0/s1

InChIKey

JCDGHYKEBFNXJD-GQKFXUNGSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-[cyclopropylmethyl(propyl)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]+	382.24488	181.8
[M+Na]+	404.22682	182.7
[M-H]-	380.23032	188.3
[M+NH4]+	399.27142	189.0
[M+K]+	420.20076	180.5
[M+H-H2O]+	364.23486	174.8
[M+HCOO]-	426.23580	202.5
[M+CH3COO]-	440.25145	236.8
[M+Na-2H]-	402.21227	175.9
[M]+	381.23705	180.7
[M]-	381.23815	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.24488

181.8

[M+Na]+

404.22682

182.7

[M-H]-

380.23032

188.3

[M+NH4]+

399.27142

189.0

[M+K]+

420.20076

180.5

[M+H-H2O]+

364.23486

174.8

[M+HCOO]-

426.23580

202.5

[M+CH3COO]-

440.25145

236.8

[M+Na-2H]-

402.21227

175.9

[M]+

381.23705

180.7

[M]-

381.23815

180.7

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

Cyclopentane amide deriv. 15l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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