PubChemLite - Rwj-51084 (C19H25N5O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1

InChIKey

NQABUEUFRXDDFI-AWEZNQCLSA-N

Compound name

N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentanecarboxamide

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]+	388.18016	189.9
[M+Na]+	410.16210	191.9
[M-H]-	386.16560	196.0
[M+NH4]+	405.20670	203.4
[M+K]+	426.13604	188.6
[M+H-H2O]+	370.17014	181.5
[M+HCOO]-	432.17108	207.4
[M+CH3COO]-	446.18673	227.7
[M+Na-2H]-	408.14755	187.2
[M]+	387.17233	188.7
[M]-	387.17343	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.18016

189.9

[M+Na]+

410.16210

191.9

[M-H]-

386.16560

196.0

[M+NH4]+

405.20670

203.4

[M+K]+

426.13604

188.6

[M+H-H2O]+

370.17014

181.5

[M+HCOO]-

432.17108

207.4

[M+CH3COO]-

446.18673

227.7

[M+Na-2H]-

408.14755

187.2

[M]+

387.17233

188.7

[M]-

387.17343

188.7

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

Rwj-51084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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