CID 503200

Schembl7390707

Structural Information

Molecular Formula
C37H50N6O5S
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)OCC4=CC=CC=C4
InChI
InChI=1S/C37H50N6O5S/c1-25(2)32(41-36(47)48-24-27-15-10-7-11-16-27)34(46)40-29(21-26-13-8-6-9-14-26)31(44)23-43-20-17-28(49-35-38-18-12-19-39-35)22-30(43)33(45)42-37(3,4)5/h6-16,18-19,25,28-32,44H,17,20-24H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t28-,29+,30+,31-,32+/m1/s1
InChIKey
APGODHAMYGUGEP-MQSWGENCSA-N
Compound name
benzyl 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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

690.3563 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.36358 253.3
[M+Na]+ 713.34552 245.6
[M-H]- 689.34902 256.9
[M+NH4]+ 708.39012 244.9
[M+K]+ 729.31946 242.9
[M+H-H2O]+ 673.35356 241.1
[M+HCOO]- 735.35450 254.4
[M+CH3COO]- 749.37015 279.7
[M+Na-2H]- 711.33097 249.7
[M]+ 690.35575 251.5
[M]- 690.35685 251.5
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