CID 481927

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[3-[[(2,3-dihydro-3-oxo-1h-isoindol-1-yl)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino-2-hydroxy-1-(phenylmethyl-)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C34H42N4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3C4=CC=CC=C4C(=O)N3)O)O
InChI
InChI=1S/C34H42N4O6/c1-34(2,3)44-33(43)37-27(19-23-14-8-5-9-15-23)29(40)21-35-20-28(39)26(18-22-12-6-4-7-13-22)36-32(42)30-24-16-10-11-17-25(24)31(41)38-30/h4-17,26-30,35,39-40H,18-21H2,1-3H3,(H,36,42)(H,37,43)(H,38,41)/t26-,27-,28+,29+,30?/m0/s1
InChIKey
MHHZJMSKVZIPKE-QDCNIROOSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(3-oxo-1,2-dihydroisoindole-1-carbonyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.3104 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.31768 239.0
[M+Na]+ 625.29962 233.5
[M-H]- 601.30312 242.2
[M+NH4]+ 620.34422 238.1
[M+K]+ 641.27356 231.6
[M+H-H2O]+ 585.30766 229.2
[M+HCOO]- 647.30860 248.2
[M+CH3COO]- 661.32425 262.5
[M+Na-2H]- 623.28507 235.3
[M]+ 602.30985 236.3
[M]- 602.31095 236.3
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.