PubChemLite - 618383-74-7 (C25H21N7O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=O)NCC5=CN=CC=C5

InChI

InChI=1S/C25H21N7O2/c1-16-5-4-10-31-22(16)30-23-20(25(31)34)11-19(24(33)29-14-17-6-2-8-27-12-17)21(26)32(23)15-18-7-3-9-28-13-18/h2-13,26H,14-15H2,1H3,(H,29,33)

InChIKey

RLMFVPULGWOLBJ-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-N,7-bis(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]+	452.18294	212.5
[M+Na]+	474.16488	222.5
[M-H]-	450.16838	218.1
[M+NH4]+	469.20948	215.2
[M+K]+	490.13882	212.6
[M+H-H2O]+	434.17292	198.0
[M+HCOO]-	496.17386	229.1
[M+CH3COO]-	510.18951	219.4
[M+Na-2H]-	472.15033	220.4
[M]+	451.17511	214.3
[M]-	451.17621	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.18294

212.5

[M+Na]+

474.16488

222.5

[M-H]-

450.16838

218.1

[M+NH4]+

469.20948

215.2

[M+K]+

490.13882

212.6

[M+H-H2O]+

434.17292

198.0

[M+HCOO]-

496.17386

229.1

[M+CH3COO]-

510.18951

219.4

[M+Na-2H]-

472.15033

220.4

[M]+

451.17511

214.3

[M]-

451.17621

214.3

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

618383-74-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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