CID 463292

175233-61-1

Structural Information

Molecular Formula
C36H54N4O9
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)COC(=O)N3CCOCC3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C36H54N4O9/c1-35(2,3)48-32(43)38-28(20-25-10-8-7-9-11-25)30(41)22-37-23-31(42)29(39-33(44)49-36(4,5)6)21-26-12-14-27(15-13-26)24-47-34(45)40-16-18-46-19-17-40/h7-15,28-31,37,41-42H,16-24H2,1-6H3,(H,38,43)(H,39,44)/t28-,29-,30+,31+/m0/s1
InChIKey
DDHUVWKEFAMGRB-SYQUUIDJSA-N
Compound name
[4-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]methyl morpholine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

686.3891 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.39638 257.6
[M+Na]+ 709.37832 248.2
[M-H]- 685.38182 260.1
[M+NH4]+ 704.42292 249.8
[M+K]+ 725.35226 252.1
[M+H-H2O]+ 669.38636 246.6
[M+HCOO]- 731.38730 261.9
[M+CH3COO]- 745.40295 277.8
[M+Na-2H]- 707.36377 253.8
[M]+ 686.38855 258.0
[M]- 686.38965 258.0
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

patents stripe