PubChemLite - Neladenoson bialanate (C35H34ClN7O4S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)OCCOC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)Cl)N5CCCC5)C#N)N

InChI

InChI=1S/C35H34ClN7O4S2/c1-21(39)32(44)40-22(2)35(45)47-16-15-46-27-11-7-23(8-12-27)30-28(17-37)31(43-13-3-4-14-43)42-34(29(30)18-38)49-20-26-19-48-33(41-26)24-5-9-25(36)10-6-24/h5-12,19,21-22H,3-4,13-16,20,39H2,1-2H3,(H,40,44)/t21-,22-/m0/s1

InChIKey

WESNEIGKOAXSGX-VXKWHMMOSA-N

Compound name

2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-ylpyridin-4-yl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]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]+	716.18752	236.6
[M+Na]+	738.16946	243.2
[M+NH4]+	733.21406	234.5
[M+K]+	754.14340	233.5
[M-H]-	714.17296	230.1
[M+Na-2H]-	736.15491	236.3
[M]+	715.17969	235.1
[M]-	715.18079	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

716.18752

236.6

[M+Na]+

738.16946

243.2

[M+NH4]+

733.21406

234.5

[M+K]+

754.14340

233.5

[M-H]-

714.17296

230.1

[M+Na-2H]-

736.15491

236.3

[M]+

715.17969

235.1

[M]-

715.18079

235.1

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

Neladenoson bialanate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe