PubChemLite - 510760-81-3 (C23H23N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=O)NCC5CCCO5)C=C1

InChI

InChI=1S/C23H23N5O4/c1-14-6-7-19-26-21-18(23(30)27(19)12-14)10-17(22(29)25-11-15-4-2-8-31-15)20(24)28(21)13-16-5-3-9-32-16/h3,5-7,9-10,12,15,24H,2,4,8,11,13H2,1H3,(H,25,29)

InChIKey

NWNMCCRELCCBNA-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-13-methyl-2-oxo-N-(oxolan-2-ylmethyl)-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]+	434.18230	202.4
[M+Na]+	456.16424	211.2
[M-H]-	432.16774	212.9
[M+NH4]+	451.20884	210.1
[M+K]+	472.13818	207.1
[M+H-H2O]+	416.17228	192.6
[M+HCOO]-	478.17322	220.7
[M+CH3COO]-	492.18887	211.8
[M+Na-2H]-	454.14969	203.5
[M]+	433.17447	206.4
[M]-	433.17557	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.18230

202.4

[M+Na]+

456.16424

211.2

[M-H]-

432.16774

212.9

[M+NH4]+

451.20884

210.1

[M+K]+

472.13818

207.1

[M+H-H2O]+

416.17228

192.6

[M+HCOO]-

478.17322

220.7

[M+CH3COO]-

492.18887

211.8

[M+Na-2H]-

454.14969

203.5

[M]+

433.17447

206.4

[M]-

433.17557

206.4

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

510760-81-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe