PubChemLite - C22167 (C22H21N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C12C=C(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)O)O

InChI

InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+

InChIKey

YEVSOYBNHBOQJZ-CXUHLZMHSA-N

Compound name

(14E)-2,11-dihydroxy-14-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-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	203.4
[M+Na]+	442.14858	212.7
[M-H]-	418.15208	204.0
[M+NH4]+	437.19318	216.2
[M+K]+	458.12252	204.9
[M+H-H2O]+	402.15662	196.5
[M+HCOO]-	464.15756	209.9
[M+CH3COO]-	478.17321	210.1
[M+Na-2H]-	440.13403	201.5
[M]+	419.15881	201.2
[M]-	419.15991	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.16664

203.4

[M+Na]+

442.14858

212.7

[M-H]-

418.15208

204.0

[M+NH4]+

437.19318

216.2

[M+K]+

458.12252

204.9

[M+H-H2O]+

402.15662

196.5

[M+HCOO]-

464.15756

209.9

[M+CH3COO]-

478.17321

210.1

[M+Na-2H]-

440.13403

201.5

[M]+

419.15881

201.2

[M]-

419.15991

201.2

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

C22167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe