CID 503204

Schembl7390295

Structural Information

Molecular Formula
C39H49N7O4S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SC3=NC=CC=N3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C39H49N7O4S/c1-25(2)34(44-35(48)30-17-16-27-14-9-10-15-29(27)42-30)37(50)43-31(22-26-12-7-6-8-13-26)33(47)24-46-21-18-28(51-38-40-19-11-20-41-38)23-32(46)36(49)45-39(3,4)5/h6-17,19-20,25,28,31-34,47H,18,21-24H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t28-,31+,32+,33-,34+/m1/s1
InChIKey
SYMUOJWMBOYLKZ-ZVGDERKOSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-pyrimidin-2-ylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

711.3567 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.36398 252.9
[M+Na]+ 734.34592 246.3
[M-H]- 710.34942 256.1
[M+NH4]+ 729.39052 243.3
[M+K]+ 750.31986 242.4
[M+H-H2O]+ 694.35396 240.7
[M+HCOO]- 756.35490 251.4
[M+CH3COO]- 770.37055 285.0
[M+Na-2H]- 732.33137 251.9
[M]+ 711.35615 250.2
[M]- 711.35725 250.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe