CID 475588

162739-32-4

Structural Information

Molecular Formula
C37H44N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)OC)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C37H44N6O7/c1-26(2)34(41-36(46)50-25-30-13-7-8-19-39-30)35(45)40-32(20-27-10-5-4-6-11-27)33(44)23-43(22-28-14-16-31(48-3)17-15-28)42-37(47)49-24-29-12-9-18-38-21-29/h4-19,21,26,32-34,44H,20,22-25H2,1-3H3,(H,40,45)(H,41,46)(H,42,47)/t32-,33-,34-/m0/s1
InChIKey
GUKAPVRDLSTKBU-AFEGWXKPSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethoxycarbonylamino)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.32715 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.33443 253.8
[M+Na]+ 707.31637 246.2
[M-H]- 683.31987 260.8
[M+NH4]+ 702.36097 245.9
[M+K]+ 723.29031 247.1
[M+H-H2O]+ 667.32441 238.9
[M+HCOO]- 729.32535 267.8
[M+CH3COO]- 743.34100 283.2
[M+Na-2H]- 705.30182 251.8
[M]+ 684.32660 255.9
[M]- 684.32770 255.9
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

No patent data available for this compound.