PubChemLite - 510761-33-8 (C22H26N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC=C)C(=O)NCCN4CCOCC4

InChI

InChI=1S/C22H26N6O3/c1-3-7-27-18(23)16(21(29)24-6-9-26-10-12-31-13-11-26)14-17-20(27)25-19-15(2)5-4-8-28(19)22(17)30/h3-5,8,14,23H,1,6-7,9-13H2,2H3,(H,24,29)

InChIKey

WTTBTSHQZVSWNV-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-prop-2-enyl-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]+	423.21391	206.4
[M+Na]+	445.19585	214.2
[M-H]-	421.19935	209.9
[M+NH4]+	440.24045	210.8
[M+K]+	461.16979	207.5
[M+H-H2O]+	405.20389	193.6
[M+HCOO]-	467.20483	219.9
[M+CH3COO]-	481.22048	213.2
[M+Na-2H]-	443.18130	210.3
[M]+	422.20608	206.9
[M]-	422.20718	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21391

206.4

[M+Na]+

445.19585

214.2

[M-H]-

421.19935

209.9

[M+NH4]+

440.24045

210.8

[M+K]+

461.16979

207.5

[M+H-H2O]+

405.20389

193.6

[M+HCOO]-

467.20483

219.9

[M+CH3COO]-

481.22048

213.2

[M+Na-2H]-

443.18130

210.3

[M]+

422.20608

206.9

[M]-

422.20718

206.9

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

510761-33-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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