PubChemLite - Nsc706739 (C23H29N3O2)

Structural Information

Molecular Formula

SMILES

CCC1CCC2C(C1)C3C(C4=C2C5=C(N4)C=CC(=C5)C)C(=O)N(C3=O)N(C)C

InChI

InChI=1S/C23H29N3O2/c1-5-13-7-8-14-15(11-13)19-20(23(28)26(22(19)27)25(3)4)21-18(14)16-10-12(2)6-9-17(16)24-21/h6,9-10,13-15,19-20,24H,5,7-8,11H2,1-4H3

InChIKey

LZROUWNHHCPRKE-UHFFFAOYSA-N

Compound name

4-(dimethylamino)-9-ethyl-16-methyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14(19),15,17-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]+	380.23326	194.7
[M+Na]+	402.21520	202.7
[M-H]-	378.21870	199.2
[M+NH4]+	397.25980	211.8
[M+K]+	418.18914	196.1
[M+H-H2O]+	362.22324	187.3
[M+HCOO]-	424.22418	206.8
[M+CH3COO]-	438.23983	203.6
[M+Na-2H]-	400.20065	191.0
[M]+	379.22543	194.3
[M]-	379.22653	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.23326

194.7

[M+Na]+

402.21520

202.7

[M-H]-

378.21870

199.2

[M+NH4]+

397.25980

211.8

[M+K]+

418.18914

196.1

[M+H-H2O]+

362.22324

187.3

[M+HCOO]-

424.22418

206.8

[M+CH3COO]-

438.23983

203.6

[M+Na-2H]-

400.20065

191.0

[M]+

379.22543

194.3

[M]-

379.22653

194.3

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

Nsc706739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe