CID 471588

(2s,3s,5s)-2-(n-(n-(n-methyl-n-((2-pyridinyl)methyl)amino)carbonyl)valinyl)amino)-5-(n-((3-pyridinyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane

Structural Information

Molecular Formula
C38H46N6O5
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=CC=N4
InChI
InChI=1S/C38H46N6O5/c1-27(2)35(43-37(47)44(3)25-31-18-10-11-20-40-31)36(46)42-33(22-29-15-8-5-9-16-29)34(45)23-32(21-28-13-6-4-7-14-28)41-38(48)49-26-30-17-12-19-39-24-30/h4-20,24,27,32-35,45H,21-23,25-26H2,1-3H3,(H,41,48)(H,42,46)(H,43,47)/t32-,33+,34+,35+/m1/s1
InChIKey
CIGHMJPAAOVJLU-KWRMZWAXSA-N
Compound name
pyridin-3-ylmethyl N-[(2R,4S,5S)-4-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

0
References

0
Patents

666.35297 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.36025 253.1
[M+Na]+ 689.34219 244.7
[M-H]- 665.34569 259.7
[M+NH4]+ 684.38679 245.9
[M+K]+ 705.31613 244.1
[M+H-H2O]+ 649.35023 238.7
[M+HCOO]- 711.35117 265.7
[M+CH3COO]- 725.36682 281.1
[M+Na-2H]- 687.32764 249.8
[M]+ 666.35242 252.2
[M]- 666.35352 252.2
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.