PubChemLite - 371205-66-2 (C20H21N5O3)

Structural Information

Molecular Formula

SMILES

C=CCN1C2=C(C=C(C1=N)C(=O)NCC3CCCO3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C20H21N5O3/c1-2-8-25-17(21)14(19(26)22-12-13-6-5-10-28-13)11-15-18(25)23-16-7-3-4-9-24(16)20(15)27/h2-4,7,9,11,13,21H,1,5-6,8,10,12H2,(H,22,26)

InChIKey

BSBRSVRQAVQZOA-UHFFFAOYSA-N

Compound name

6-imino-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]+	380.17171	189.9
[M+Na]+	402.15365	198.7
[M-H]-	378.15715	195.7
[M+NH4]+	397.19825	199.5
[M+K]+	418.12759	192.8
[M+H-H2O]+	362.16169	179.5
[M+HCOO]-	424.16263	208.2
[M+CH3COO]-	438.17828	199.2
[M+Na-2H]-	400.13910	193.9
[M]+	379.16388	191.4
[M]-	379.16498	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.17171

189.9

[M+Na]+

402.15365

198.7

[M-H]-

378.15715

195.7

[M+NH4]+

397.19825

199.5

[M+K]+

418.12759

192.8

[M+H-H2O]+

362.16169

179.5

[M+HCOO]-

424.16263

208.2

[M+CH3COO]-

438.17828

199.2

[M+Na-2H]-

400.13910

193.9

[M]+

379.16388

191.4

[M]-

379.16498

191.4

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

371205-66-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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