PubChemLite - Nsc668836 (C25H30N2O2)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6CCCCC6

InChI

InChI=1S/C25H30N2O2/c1-14-11-12-16-18(13-14)21-22(23-20(16)17-9-5-6-10-19(17)26-23)25(29)27(24(21)28)15-7-3-2-4-8-15/h5-6,9-10,14-16,18,21-22,26H,2-4,7-8,11-13H2,1H3

InChIKey

ZZUTXMQPHRBRJP-UHFFFAOYSA-N

Compound name

4-cyclohexyl-9-methyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione

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]+	391.23802	196.7
[M+Na]+	413.21996	202.0
[M-H]-	389.22346	201.6
[M+NH4]+	408.26456	211.8
[M+K]+	429.19390	193.4
[M+H-H2O]+	373.22800	187.6
[M+HCOO]-	435.22894	203.6
[M+CH3COO]-	449.24459	203.5
[M+Na-2H]-	411.20541	191.0
[M]+	390.23019	189.0
[M]-	390.23129	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.23802

196.7

[M+Na]+

413.21996

202.0

[M-H]-

389.22346

201.6

[M+NH4]+

408.26456

211.8

[M+K]+

429.19390

193.4

[M+H-H2O]+

373.22800

187.6

[M+HCOO]-

435.22894

203.6

[M+CH3COO]-

449.24459

203.5

[M+Na-2H]-

411.20541

191.0

[M]+

390.23019

189.0

[M]-

390.23129

189.0

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

Nsc668836

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe