PubChemLite - 510762-40-0 (C21H21N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)C(=O)NCC4=CC=CO4

InChI

InChI=1S/C21H21N5O4/c1-13-5-3-7-26-18(13)24-19-16(21(26)28)11-15(17(22)25(19)8-10-29-2)20(27)23-12-14-6-4-9-30-14/h3-7,9,11,22H,8,10,12H2,1-2H3,(H,23,27)

InChIKey

WAFNFDBBIUDSAK-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethyl)-6-imino-7-(2-methoxyethyl)-11-methyl-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]+	408.16664	197.8
[M+Na]+	430.14858	208.2
[M-H]-	406.15208	204.6
[M+NH4]+	425.19318	206.5
[M+K]+	446.12252	203.3
[M+H-H2O]+	390.15662	187.1
[M+HCOO]-	452.15756	218.3
[M+CH3COO]-	466.17321	207.7
[M+Na-2H]-	428.13403	202.5
[M]+	407.15881	204.7
[M]-	407.15991	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.16664

197.8

[M+Na]+

430.14858

208.2

[M-H]-

406.15208

204.6

[M+NH4]+

425.19318

206.5

[M+K]+

446.12252

203.3

[M+H-H2O]+

390.15662

187.1

[M+HCOO]-

452.15756

218.3

[M+CH3COO]-

466.17321

207.7

[M+Na-2H]-

428.13403

202.5

[M]+

407.15881

204.7

[M]-

407.15991

204.7

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

510762-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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