PubChemLite - 510733-41-2 (C21H21N5O3)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C2=C(C=C(C1=N)C(=O)NCC3=CC=CO3)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C21H21N5O3/c1-3-13(2)26-18(22)15(20(27)23-12-14-7-6-10-29-14)11-16-19(26)24-17-8-4-5-9-25(17)21(16)28/h4-11,13,22H,3,12H2,1-2H3,(H,23,27)

InChIKey

AEMJXYGRVGVPFK-UHFFFAOYSA-N

Compound name

7-butan-2-yl-N-(furan-2-ylmethyl)-6-imino-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]+	392.17171	194.4
[M+Na]+	414.15365	204.0
[M-H]-	390.15715	200.9
[M+NH4]+	409.19825	203.6
[M+K]+	430.12759	198.8
[M+H-H2O]+	374.16169	183.9
[M+HCOO]-	436.16263	213.9
[M+CH3COO]-	450.17828	204.1
[M+Na-2H]-	412.13910	198.7
[M]+	391.16388	199.1
[M]-	391.16498	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.17171

194.4

[M+Na]+

414.15365

204.0

[M-H]-

390.15715

200.9

[M+NH4]+

409.19825

203.6

[M+K]+

430.12759

198.8

[M+H-H2O]+

374.16169

183.9

[M+HCOO]-

436.16263

213.9

[M+CH3COO]-

450.17828

204.1

[M+Na-2H]-

412.13910

198.7

[M]+

391.16388

199.1

[M]-

391.16498

199.1

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

510733-41-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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