CID 471253

2-pyridylmethyl n-[2-[[(1s,2s,4s)-4-[(4-aminobenzoyl)amino]-1-benzyl-2-hydroxy-5-phenyl-pentyl]carbamoyl]phenyl]carbamate

Structural Information

Molecular Formula
C39H39N5O5
SMILES
C1=CC=C(C=C1)C[C@@H](C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3NC(=O)OCC4=CC=CC=N4)O)NC(=O)C5=CC=C(C=C5)N
InChI
InChI=1S/C39H39N5O5/c40-30-20-18-29(19-21-30)37(46)42-32(23-27-11-3-1-4-12-27)25-36(45)35(24-28-13-5-2-6-14-28)43-38(47)33-16-7-8-17-34(33)44-39(48)49-26-31-15-9-10-22-41-31/h1-22,32,35-36,45H,23-26,40H2,(H,42,46)(H,43,47)(H,44,48)/t32-,35-,36-/m0/s1
InChIKey
HBANCMLBCXBTMG-PUBVIUOISA-N
Compound name
pyridin-2-ylmethyl N-[2-[[(2S,3S,5S)-5-[(4-aminobenzoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

657.2951 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.30238 248.9
[M+Na]+ 680.28432 243.0
[M-H]- 656.28782 258.2
[M+NH4]+ 675.32892 242.3
[M+K]+ 696.25826 239.7
[M+H-H2O]+ 640.29236 234.1
[M+HCOO]- 702.29330 263.7
[M+CH3COO]- 716.30895 276.4
[M+Na-2H]- 678.26977 247.3
[M]+ 657.29455 244.8
[M]- 657.29565 244.8
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

No patent data available for this compound.