PubChemLite - N-cyclooctylglycyl-n-(4-carbamimidoylbenzyl)-l-prolinamide (C23H35N5O2)

Structural Information

Molecular Formula

SMILES

C1CCCC(CCC1)NCC(=O)N2CCC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1

InChIKey

MMLOIDMSBRJZAE-FQEVSTJZSA-N

Compound name

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide

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]+	414.28636	179.7
[M+Na]+	436.26830	180.2
[M-H]-	412.27180	182.4
[M+NH4]+	431.31290	183.5
[M+K]+	452.24224	179.5
[M+H-H2O]+	396.27634	174.0
[M+HCOO]-	458.27728	186.8
[M+CH3COO]-	472.29293	244.3
[M+Na-2H]-	434.25375	175.4
[M]+	413.27853	174.6
[M]-	413.27963	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.28636

179.7

[M+Na]+

436.26830

180.2

[M-H]-

412.27180

182.4

[M+NH4]+

431.31290

183.5

[M+K]+

452.24224

179.5

[M+H-H2O]+

396.27634

174.0

[M+HCOO]-

458.27728

186.8

[M+CH3COO]-

472.29293

244.3

[M+Na-2H]-

434.25375

175.4

[M]+

413.27853

174.6

[M]-

413.27963

174.6

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

N-cyclooctylglycyl-n-(4-carbamimidoylbenzyl)-l-prolinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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