PubChemLite - 510761-39-4 (C22H25N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC=C)C(=O)NC4CCCCC4

InChI

InChI=1S/C22H25N5O2/c1-3-11-26-18(23)16(21(28)24-15-9-5-4-6-10-15)13-17-20(26)25-19-14(2)8-7-12-27(19)22(17)29/h3,7-8,12-13,15,23H,1,4-6,9-11H2,2H3,(H,24,28)

InChIKey

SLAMONBSAAHLEI-UHFFFAOYSA-N

Compound name

N-cyclohexyl-6-imino-11-methyl-2-oxo-7-prop-2-enyl-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]+	392.20812	195.8
[M+Na]+	414.19006	203.7
[M-H]-	390.19356	200.0
[M+NH4]+	409.23466	204.4
[M+K]+	430.16400	195.8
[M+H-H2O]+	374.19810	184.2
[M+HCOO]-	436.19904	211.6
[M+CH3COO]-	450.21469	203.7
[M+Na-2H]-	412.17551	199.6
[M]+	391.20029	194.0
[M]-	391.20139	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.20812

195.8

[M+Na]+

414.19006

203.7

[M-H]-

390.19356

200.0

[M+NH4]+

409.23466

204.4

[M+K]+

430.16400

195.8

[M+H-H2O]+

374.19810

184.2

[M+HCOO]-

436.19904

211.6

[M+CH3COO]-

450.21469

203.7

[M+Na-2H]-

412.17551

199.6

[M]+

391.20029

194.0

[M]-

391.20139

194.0

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

510761-39-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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