PubChemLite - Chembl246865 (C29H22N4O5)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C3=CC4=C(C=C3)N=C(C(=N4)C5=CC=CO5)C6=CC=CO6

InChI

InChI=1S/C29H22N4O5/c1-36-29(35)23(15-18-16-30-20-7-3-2-6-19(18)20)33-28(34)17-10-11-21-22(14-17)32-27(25-9-5-13-38-25)26(31-21)24-8-4-12-37-24/h2-14,16,23,30H,15H2,1H3,(H,33,34)/t23-/m0/s1

InChIKey

JFKHQUPBANHTCD-QHCPKHFHSA-N

Compound name

methyl (2S)-2-[[2,3-bis(furan-2-yl)quinoxaline-6-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

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]+	507.16631	213.5
[M+Na]+	529.14825	220.3
[M-H]-	505.15175	226.8
[M+NH4]+	524.19285	218.5
[M+K]+	545.12219	217.7
[M+H-H2O]+	489.15629	204.8
[M+HCOO]-	551.15723	231.4
[M+CH3COO]-	565.17288	222.0
[M+Na-2H]-	527.13370	211.9
[M]+	506.15848	220.6
[M]-	506.15958	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.16631

213.5

[M+Na]+

529.14825

220.3

[M-H]-

505.15175

226.8

[M+NH4]+

524.19285

218.5

[M+K]+

545.12219

217.7

[M+H-H2O]+

489.15629

204.8

[M+HCOO]-

551.15723

231.4

[M+CH3COO]-

565.17288

222.0

[M+Na-2H]-

527.13370

211.9

[M]+

506.15848

220.6

[M]-

506.15958

220.6

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

Chembl246865

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe