PubChemLite - Chembl1191870 (C21H29N15O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NC3=CN(C(=N3)C(=O)NCCC(=N)N)C)C)NC(=O)CN=C(N)N

InChI

InChI=1S/C21H29N15O4/c1-34-8-12(30-15(34)18(38)26-5-4-10(22)23)32-20(40)17-31-13(9-36(17)3)33-19(39)16-29-11(7-35(16)2)28-14(37)6-27-21(24)25/h7-9H,4-6H2,1-3H3,(H3,22,23)(H,26,38)(H,28,37)(H,32,40)(H,33,39)(H4,24,25,27)

InChIKey

GBEHYQIMYULOTB-UHFFFAOYSA-N

Compound name

N-[2-[[2-[(3-amino-3-iminopropyl)carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylimidazole-2-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]+	556.25998	239.1
[M+Na]+	578.24192	241.3
[M-H]-	554.24542	232.4
[M+NH4]+	573.28652	239.8
[M+K]+	594.21586	243.9
[M+H-H2O]+	538.24996	218.1
[M+HCOO]-	600.25090	240.6
[M+CH3COO]-	614.26655	243.9
[M+Na-2H]-	576.22737	250.0
[M]+	555.25215	269.4
[M]-	555.25325	269.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.25998

239.1

[M+Na]+

578.24192

241.3

[M-H]-

554.24542

232.4

[M+NH4]+

573.28652

239.8

[M+K]+

594.21586

243.9

[M+H-H2O]+

538.24996

218.1

[M+HCOO]-

600.25090

240.6

[M+CH3COO]-

614.26655

243.9

[M+Na-2H]-

576.22737

250.0

[M]+

555.25215

269.4

[M]-

555.25325

269.4

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

Chembl1191870

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe