CID 452619

A-78791

Structural Information

Molecular Formula
C44H58N8O5
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)[C@H](C(C)C)NC(=O)N(C)CC3=CC=CC=N3)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/t36-,37-,38-,39-,40-/m0/s1
InChIKey
KTXGTJRUYOGULA-HECCNADXSA-N
Compound name
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

778.453 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.46028 274.8
[M+Na]+ 801.44222 280.8
[M-H]- 777.44572 280.5
[M+NH4]+ 796.48682 280.8
[M+K]+ 817.41616 265.6
[M+H-H2O]+ 761.45026 260.9
[M+HCOO]- 823.45120 281.2
[M+CH3COO]- 837.46685 309.8
[M+Na-2H]- 799.42767 308.5
[M]+ 778.45245 329.1
[M]- 778.45355 329.1
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.