510760-93-7 (C23H24N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)N5CCN(CC5)C

InChI

InChI=1S/C23H24N6O3/c1-15-5-3-7-28-20(15)25-21-18(23(28)31)13-17(22(30)27-10-8-26(2)9-11-27)19(24)29(21)14-16-6-4-12-32-16/h3-7,12-13,24H,8-11,14H2,1-2H3

InChIKey

AGLYZAUVENWCIM-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-11-methyl-5-(4-methylpiperazine-1-carbonyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

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]+	433.198256	208.7
[M+Na]+	455.180198	218.5
[M-H]-	431.183704	215.2
[M+NH4]+	450.224803	213.3
[M+K]+	471.154138	211.5
[M+H-H2O]+	415.188240	195.8
[M+HCOO]-	477.189181	221.3
[M+CH3COO]-	491.204831	216.2
[M+Na-2H]-	453.165646	209.2
[M]+	432.19043142	209.9
[M]-	432.19152858	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.198256

208.7

[M+Na]+

455.180198

218.5

[M-H]-

431.183704

215.2

[M+NH4]+

450.224803

213.3

[M+K]+

471.154138

211.5

[M+H-H2O]+

415.188240

195.8

[M+HCOO]-

477.189181

221.3

[M+CH3COO]-

491.204831

216.2

[M+Na-2H]-

453.165646

209.2

[M]+

432.19043142

209.9

[M]-

432.19152858

209.9

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

510760-93-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe