CID 481801

[1s-[1r*,2s*(2s,3r*)]]-[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-[(1h-indol-3-yl)methyl]propyl] carbamic acid, phenylmethyl 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](C2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4)O)O
InChI
InChI=1S/C34H42N4O6/c1-34(2,3)44-33(42)37-28(18-23-12-6-4-7-13-23)29(39)20-35-21-30(40)31(26-19-36-27-17-11-10-16-25(26)27)38-32(41)43-22-24-14-8-5-9-15-24/h4-17,19,28-31,35-36,39-40H,18,20-22H2,1-3H3,(H,37,42)(H,38,41)/t28-,29+,30+,31-/m0/s1
InChIKey
ONIHOUNYCYAMFO-KQFVITFDSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propyl]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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.31768 239.0
[M+Na]+ 625.29962 234.1
[M-H]- 601.30312 242.7
[M+NH4]+ 620.34422 238.1
[M+K]+ 641.27356 232.4
[M+H-H2O]+ 585.30766 228.6
[M+HCOO]- 647.30860 250.8
[M+CH3COO]- 661.32425 260.1
[M+Na-2H]- 623.28507 237.6
[M]+ 602.30985 239.0
[M]- 602.31095 239.0
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.