CID 71600094

Cudc-427

Structural Information

Molecular Formula
C29H36N6O4S
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3=C(N=C(S3)C4=NC=CO4)C5=CC=CC=C5)NC
InChI
InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1
InChIKey
HSHPBORBOJIXSQ-HARLFGEKSA-N
Compound name
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

799
Patents

564.2519 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.25918 225.0
[M+Na]+ 587.24112 229.8
[M+NH4]+ 582.28572 228.0
[M+K]+ 603.21506 231.2
[M-H]- 563.24462 231.9
[M+Na-2H]- 585.22657 230.5
[M]+ 564.25135 227.3
[M]- 564.25245 227.3
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