CID 56848985

Neladenoson bialanate

Structural Information

Molecular Formula
C35H34ClN7O4S2
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

compound 2d structure
3
Annotation Hits

6
References

136
Patents

715.18024 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.18752 254.8
[M+Na]+ 738.16946 260.9
[M-H]- 714.17296 259.4
[M+NH4]+ 733.21406 252.8
[M+K]+ 754.14340 253.4
[M+H-H2O]+ 698.17750 237.1
[M+HCOO]- 760.17844 250.7
[M+CH3COO]- 774.19409 253.4
[M+Na-2H]- 736.15491 245.0
[M]+ 715.17969 250.0
[M]- 715.18079 250.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe