CID 46940575

Gdc-0152

Structural Information

Molecular Formula
C25H34N6O3S
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3=C(N=NS3)C4=CC=CC=C4)NC
InChI
InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
InChIKey
WZRFLSDVFPIXOV-LRQRDZAKSA-N
Compound name
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

778
Patents

498.2413 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.24858 211.1
[M+Na]+ 521.23052 214.5
[M+NH4]+ 516.27512 214.4
[M+K]+ 537.20446 213.9
[M-H]- 497.23402 214.9
[M+Na-2H]- 519.21597 215.4
[M]+ 498.24075 212.2
[M]- 498.24185 212.2
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