PubChemLite - Nsc693117 (C23H27N5O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCNC1=C2C3=C(C=C1)C(=O)N(C(=O)N3C4=CC=CC=C4C2=O)CCN(C)C

InChI

InChI=1S/C23H27N5O3/c1-25(2)12-11-24-17-10-9-16-20-19(17)21(29)15-7-5-6-8-18(15)28(20)23(31)27(22(16)30)14-13-26(3)4/h5-10,24H,11-14H2,1-4H3

InChIKey

ARUURMIALVSXPW-UHFFFAOYSA-N

Compound name

15-[2-(dimethylamino)ethyl]-10-[2-(dimethylamino)ethylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione

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]+	422.21868	203.8
[M+Na]+	444.20062	213.4
[M-H]-	420.20412	210.0
[M+NH4]+	439.24522	215.3
[M+K]+	460.17456	209.4
[M+H-H2O]+	404.20866	192.3
[M+HCOO]-	466.20960	225.8
[M+CH3COO]-	480.22525	246.7
[M+Na-2H]-	442.18607	210.4
[M]+	421.21085	213.6
[M]-	421.21195	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.21868

203.8

[M+Na]+

444.20062

213.4

[M-H]-

420.20412

210.0

[M+NH4]+

439.24522

215.3

[M+K]+

460.17456

209.4

[M+H-H2O]+

404.20866

192.3

[M+HCOO]-

466.20960

225.8

[M+CH3COO]-

480.22525

246.7

[M+Na-2H]-

442.18607

210.4

[M]+

421.21085

213.6

[M]-

421.21195

213.6

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

Nsc693117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe