PubChemLite - 510761-32-7 (C21H23N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC=C)C(=O)NCC4CCCO4

InChI

InChI=1S/C21H23N5O3/c1-3-8-25-17(22)15(20(27)23-12-14-7-5-10-29-14)11-16-19(25)24-18-13(2)6-4-9-26(18)21(16)28/h3-4,6,9,11,14,22H,1,5,7-8,10,12H2,2H3,(H,23,27)

InChIKey

IXWYSTWXKSJORE-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-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]+	394.18736	195.8
[M+Na]+	416.16930	205.0
[M-H]-	392.17280	201.7
[M+NH4]+	411.21390	205.1
[M+K]+	432.14324	199.0
[M+H-H2O]+	376.17734	185.4
[M+HCOO]-	438.17828	213.6
[M+CH3COO]-	452.19393	204.9
[M+Na-2H]-	414.15475	198.4
[M]+	393.17953	198.0
[M]-	393.18063	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.18736

195.8

[M+Na]+

416.16930

205.0

[M-H]-

392.17280

201.7

[M+NH4]+

411.21390

205.1

[M+K]+

432.14324

199.0

[M+H-H2O]+

376.17734

185.4

[M+HCOO]-

438.17828

213.6

[M+CH3COO]-

452.19393

204.9

[M+Na-2H]-

414.15475

198.4

[M]+

393.17953

198.0

[M]-

393.18063

198.0

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

510761-32-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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