PubChemLite - 607385-74-0 (C22H27N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C(C)C)C(=O)NC4CCCCC4

InChI

InChI=1S/C22H27N5O2/c1-13(2)27-18(23)16(21(28)24-15-9-5-4-6-10-15)12-17-20(27)25-19-14(3)8-7-11-26(19)22(17)29/h7-8,11-13,15,23H,4-6,9-10H2,1-3H3,(H,24,28)

InChIKey

WJCQPWRDMIXGAC-UHFFFAOYSA-N

Compound name

N-cyclohexyl-6-imino-11-methyl-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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]+	394.22374	196.5
[M+Na]+	416.20568	203.7
[M-H]-	392.20918	200.8
[M+NH4]+	411.25028	205.0
[M+K]+	432.17962	197.1
[M+H-H2O]+	376.21372	185.1
[M+HCOO]-	438.21466	211.1
[M+CH3COO]-	452.23031	204.2
[M+Na-2H]-	414.19113	199.2
[M]+	393.21591	194.8
[M]-	393.21701	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.22374

196.5

[M+Na]+

416.20568

203.7

[M-H]-

392.20918

200.8

[M+NH4]+

411.25028

205.0

[M+K]+

432.17962

197.1

[M+H-H2O]+

376.21372

185.1

[M+HCOO]-

438.21466

211.1

[M+CH3COO]-

452.23031

204.2

[M+Na-2H]-

414.19113

199.2

[M]+

393.21591

194.8

[M]-

393.21701

194.8

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

607385-74-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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