PubChemLite - Isonaamidine b (C22H21N5O4)

Structural Information

Molecular Formula

SMILES

CN1C(=O)/C(=N\C2=NC(=CN2CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)OC)/NC1=O

InChI

InChI=1S/C22H21N5O4/c1-26-20(29)19(25-22(26)30)24-21-23-16(11-14-5-9-18(31-2)10-6-14)13-27(21)12-15-3-7-17(28)8-4-15/h3-10,13,28H,11-12H2,1-2H3,(H,23,24,25,30)

InChIKey

ZKILOUUCRGDELO-UHFFFAOYSA-N

Compound name

(5E)-5-[1-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]imidazol-2-yl]imino-3-methylimidazolidine-2,4-dione

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]+	420.16664	199.5
[M+Na]+	442.14858	207.6
[M-H]-	418.15208	207.5
[M+NH4]+	437.19318	206.6
[M+K]+	458.12252	201.1
[M+H-H2O]+	402.15662	188.4
[M+HCOO]-	464.15756	217.7
[M+CH3COO]-	478.17321	226.1
[M+Na-2H]-	440.13403	195.8
[M]+	419.15881	200.6
[M]-	419.15991	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.16664

199.5

[M+Na]+

442.14858

207.6

[M-H]-

418.15208

207.5

[M+NH4]+

437.19318

206.6

[M+K]+

458.12252

201.1

[M+H-H2O]+

402.15662

188.4

[M+HCOO]-

464.15756

217.7

[M+CH3COO]-

478.17321

226.1

[M+Na-2H]-

440.13403

195.8

[M]+

419.15881

200.6

[M]-

419.15991

200.6

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

Isonaamidine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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