PubChemLite - 618410-50-7 (C20H24N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCN4CCOCC4)C(=O)NC

InChI

InChI=1S/C20H24N6O3/c1-13-4-3-5-26-17(13)23-18-15(20(26)28)12-14(19(27)22-2)16(21)25(18)7-6-24-8-10-29-11-9-24/h3-5,12,21H,6-11H2,1-2H3,(H,22,27)

InChIKey

XZQFGZLMADGJDK-UHFFFAOYSA-N

Compound name

6-imino-N,11-dimethyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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]+	397.19826	198.8
[M+Na]+	419.18020	207.3
[M-H]-	395.18370	202.7
[M+NH4]+	414.22480	204.5
[M+K]+	435.15414	201.6
[M+H-H2O]+	379.18824	186.4
[M+HCOO]-	441.18918	212.9
[M+CH3COO]-	455.20483	206.5
[M+Na-2H]-	417.16565	203.7
[M]+	396.19043	199.4
[M]-	396.19153	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.19826

198.8

[M+Na]+

419.18020

207.3

[M-H]-

395.18370

202.7

[M+NH4]+

414.22480

204.5

[M+K]+

435.15414

201.6

[M+H-H2O]+

379.18824

186.4

[M+HCOO]-

441.18918

212.9

[M+CH3COO]-

455.20483

206.5

[M+Na-2H]-

417.16565

203.7

[M]+

396.19043

199.4

[M]-

396.19153

199.4

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

618410-50-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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