CID 480066

(2s)-n-({3-[(2s)-3-methyl-2-(morpholin-4-ylcarbonylamino)butanoylamino](2s,3s)-2-hydroxy-4-phenylbutyl}benzylamino)-3-methyl-2-(morpholin-4-ylcarbonylamino)butanamide

Structural Information

Molecular Formula
C37H55N7O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)N3CCOCC3)O)NC(=O)N4CCOCC4
InChI
InChI=1S/C37H55N7O7/c1-26(2)32(39-36(48)42-15-19-50-20-16-42)34(46)38-30(23-28-11-7-5-8-12-28)31(45)25-44(24-29-13-9-6-10-14-29)41-35(47)33(27(3)4)40-37(49)43-17-21-51-22-18-43/h5-14,26-27,30-33,45H,15-25H2,1-4H3,(H,38,46)(H,39,48)(H,40,49)(H,41,47)/t30-,31-,32-,33-/m0/s1
InChIKey
TXEITQVVDWQOQP-YRCZKMHPSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-4-[benzyl-[[(2S)-3-methyl-2-(morpholine-4-carbonylamino)butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.4163 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.42358 273.0
[M+Na]+ 732.40552 271.7
[M-H]- 708.40902 272.2
[M+NH4]+ 727.45012 274.3
[M+K]+ 748.37946 266.7
[M+H-H2O]+ 692.41356 252.0
[M+HCOO]- 754.41450 274.9
[M+CH3COO]- 768.43015 293.1
[M+Na-2H]- 730.39097 302.3
[M]+ 709.41575 309.2
[M]- 709.41685 309.2
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.