PubChemLite - 510733-43-4 (C22H22N6O2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C2=C(C=C(C1=N)C(=O)NCC3=CN=CC=C3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C22H22N6O2/c1-3-14(2)28-19(23)16(21(29)25-13-15-7-6-9-24-12-15)11-17-20(28)26-18-8-4-5-10-27(18)22(17)30/h4-12,14,23H,3,13H2,1-2H3,(H,25,29)

InChIKey

XMHMNTODNCVQMP-UHFFFAOYSA-N

Compound name

7-butan-2-yl-6-imino-2-oxo-N-(pyridin-3-ylmethyl)-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]+	403.18770	198.7
[M+Na]+	425.16964	207.9
[M-H]-	401.17314	202.5
[M+NH4]+	420.21424	205.3
[M+K]+	441.14358	200.2
[M+H-H2O]+	385.17768	186.4
[M+HCOO]-	447.17862	216.1
[M+CH3COO]-	461.19427	206.8
[M+Na-2H]-	423.15509	205.4
[M]+	402.17987	201.1
[M]-	402.18097	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.18770

198.7

[M+Na]+

425.16964

207.9

[M-H]-

401.17314

202.5

[M+NH4]+

420.21424

205.3

[M+K]+

441.14358

200.2

[M+H-H2O]+

385.17768

186.4

[M+HCOO]-

447.17862

216.1

[M+CH3COO]-

461.19427

206.8

[M+Na-2H]-

423.15509

205.4

[M]+

402.17987

201.1

[M]-

402.18097

201.1

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

510733-43-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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