CID 482040

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

Structural Information

Molecular Formula
C35H45N3O6
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)C3(CCC4=CC=CC=C43)O)O)O
InChI
InChI=1S/C35H45N3O6/c1-34(2,3)44-33(42)38-29(21-25-14-8-5-9-15-25)31(40)23-36-22-30(39)28(20-24-12-6-4-7-13-24)37-32(41)35(43)19-18-26-16-10-11-17-27(26)35/h4-17,28-31,36,39-40,43H,18-23H2,1-3H3,(H,37,41)(H,38,42)/t28-,29-,30+,31+,35?/m0/s1
InChIKey
BQOXEDZQZKWJFI-DDLOZXPDSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2,3-dihydroindene-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

603.3308 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.33808 242.3
[M+Na]+ 626.32002 236.6
[M-H]- 602.32352 246.0
[M+NH4]+ 621.36462 244.5
[M+K]+ 642.29396 235.4
[M+H-H2O]+ 586.32806 233.6
[M+HCOO]- 648.32900 252.1
[M+CH3COO]- 662.34465 261.3
[M+Na-2H]- 624.30547 239.5
[M]+ 603.33025 240.1
[M]- 603.33135 240.1
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.