PubChemLite - Chembl142141 (C21H14N6O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C(N2)C4=C(C5=CC=CC=C5N4)C6=C(N(C(=C36)O)NC(=O)N=N)O

InChI

InChI=1S/C21H14N6O3/c22-25-21(30)26-27-19(28)15-13-9-5-1-3-7-11(9)23-17(13)18-14(16(15)20(27)29)10-6-2-4-8-12(10)24-18/h1-8,22-24,28-29H,(H,26,30)

InChIKey

LJSDOPUZOVDUTQ-UHFFFAOYSA-N

Compound name

1-(12,14-dihydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11,14,17,19,21-decaen-13-yl)-3-iminourea

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]+	399.12001	180.3
[M+Na]+	421.10195	193.3
[M-H]-	397.10545	186.1
[M+NH4]+	416.14655	195.8
[M+K]+	437.07589	186.4
[M+H-H2O]+	381.10999	174.7
[M+HCOO]-	443.11093	201.9
[M+CH3COO]-	457.12658	191.5
[M+Na-2H]-	419.08740	188.0
[M]+	398.11218	186.6
[M]-	398.11328	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.12001

180.3

[M+Na]+

421.10195

193.3

[M-H]-

397.10545

186.1

[M+NH4]+

416.14655

195.8

[M+K]+

437.07589

186.4

[M+H-H2O]+

381.10999

174.7

[M+HCOO]-

443.11093

201.9

[M+CH3COO]-

457.12658

191.5

[M+Na-2H]-

419.08740

188.0

[M]+

398.11218

186.6

[M]-

398.11328

186.6

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

Chembl142141

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe