CID 463277

162540-49-0

Structural Information

Molecular Formula
C35H51N5O7
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)OCCN3C=CN=C3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C35H51N5O7/c1-34(2,3)46-32(43)38-28(20-25-10-8-7-9-11-25)30(41)22-37-23-31(42)29(39-33(44)47-35(4,5)6)21-26-12-14-27(15-13-26)45-19-18-40-17-16-36-24-40/h7-17,24,28-31,37,41-42H,18-23H2,1-6H3,(H,38,43)(H,39,44)/t28-,29-,30+,31+/m0/s1
InChIKey
MMKHYVMEYOSGDI-SYQUUIDJSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(2-imidazol-1-ylethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.37885 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.38613 252.6
[M+Na]+ 676.36807 245.8
[M-H]- 652.37157 255.3
[M+NH4]+ 671.41267 248.3
[M+K]+ 692.34201 246.5
[M+H-H2O]+ 636.37611 241.6
[M+HCOO]- 698.37705 262.1
[M+CH3COO]- 712.39270 271.3
[M+Na-2H]- 674.35352 249.7
[M]+ 653.37830 255.7
[M]- 653.37940 255.7
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.