PubChemLite - Nsc625905 (C25H29N7O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CCCC(=O)C\2/C(=N/NC(=O)CC#N)/CCC/C2=N\NC(=O)CC#N

InChI

InChI=1S/C25H29N7O4/c1-16-6-3-7-17(2)25(16)28-21(34)11-5-10-20(33)24-18(29-31-22(35)12-14-26)8-4-9-19(24)30-32-23(36)13-15-27/h3,6-7,24H,4-5,8-13H2,1-2H3,(H,28,34)(H,31,35)(H,32,36)/b29-18+,30-19+

InChIKey

SPVDQSRMLAUIMX-ZZASANORSA-N

Compound name

5-[(2E,6E)-2,6-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide

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]+	492.23538	220.0
[M+Na]+	514.21732	223.1
[M-H]-	490.22082	223.9
[M+NH4]+	509.26192	223.3
[M+K]+	530.19126	220.1
[M+H-H2O]+	474.22536	201.8
[M+HCOO]-	536.22630	230.5
[M+CH3COO]-	550.24195	263.0
[M+Na-2H]-	512.20277	214.0
[M]+	491.22755	209.9
[M]-	491.22865	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.23538

220.0

[M+Na]+

514.21732

223.1

[M-H]-

490.22082

223.9

[M+NH4]+

509.26192

223.3

[M+K]+

530.19126

220.1

[M+H-H2O]+

474.22536

201.8

[M+HCOO]-

536.22630

230.5

[M+CH3COO]-

550.24195

263.0

[M+Na-2H]-

512.20277

214.0

[M]+

491.22755

209.9

[M]-

491.22865

209.9

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

Nsc625905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe