CID 515746

3-pyridylmethyl n-[(1s,3s,4s)-1-benzyl-3-hydroxy-4-[[(2s)-2-[[(5-methoxy-3-pyridyl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C39H48N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)N(C)CC4=CC(=CN=C4)OC
InChI
InChI=1S/C39H48N6O6/c1-27(2)36(44-38(48)45(3)25-31-19-33(50-4)24-41-23-31)37(47)43-34(20-29-14-9-6-10-15-29)35(46)21-32(18-28-12-7-5-8-13-28)42-39(49)51-26-30-16-11-17-40-22-30/h5-17,19,22-24,27,32,34-36,46H,18,20-21,25-26H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t32-,34-,35-,36-/m0/s1
InChIKey
OPSPDSIXNZRPRW-ZYXDSXQBSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-[[(5-methoxypyridin-3-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.3635 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.37078 259.9
[M+Na]+ 719.35272 251.5
[M-H]- 695.35622 266.6
[M+NH4]+ 714.39732 251.6
[M+K]+ 735.32666 252.0
[M+H-H2O]+ 679.36076 245.3
[M+HCOO]- 741.36170 272.2
[M+CH3COO]- 755.37735 287.1
[M+Na-2H]- 717.33817 255.7
[M]+ 696.36295 261.0
[M]- 696.36405 261.0
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.