CID 471606

Schembl7307791

Structural Information

Molecular Formula
C37H45N7O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CN=C3)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C37H45N7O5/c1-26(2)34(43-36(47)44(3)23-30-16-10-11-17-40-30)35(46)41-31(18-27-12-6-4-7-13-27)20-33(45)32(19-28-14-8-5-9-15-28)42-37(48)49-24-29-21-38-25-39-22-29/h4-17,21-22,25-26,31-34,45H,18-20,23-24H2,1-3H3,(H,41,46)(H,42,48)(H,43,47)/t31-,32-,33-,34-/m0/s1
InChIKey
SOZYOTAORRHNJJ-CUPIEXAXSA-N
Compound name
pyrimidin-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

667.3482 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.35548 249.4
[M+Na]+ 690.33742 241.4
[M-H]- 666.34092 255.2
[M+NH4]+ 685.38202 241.0
[M+K]+ 706.31136 240.6
[M+H-H2O]+ 650.34546 234.8
[M+HCOO]- 712.34640 261.2
[M+CH3COO]- 726.36205 280.7
[M+Na-2H]- 688.32287 247.7
[M]+ 667.34765 248.8
[M]- 667.34875 248.8
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