CID 481936

[1s-[1r*,2s*[2s*,3r*(trans)]]]-[3-[[3-[[(2,3-dihydro-2-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)C3C(CC4=CC=CC=C34)O)O)O
InChI
InChI=1S/C35H45N3O6/c1-35(2,3)44-34(43)38-28(19-24-14-8-5-9-15-24)31(41)22-36-21-30(40)27(18-23-12-6-4-7-13-23)37-33(42)32-26-17-11-10-16-25(26)20-29(32)39/h4-17,27-32,36,39-41H,18-22H2,1-3H3,(H,37,42)(H,38,43)/t27-,28-,29?,30+,31+,32?/m0/s1
InChIKey
AHGJPQHPFXJEHC-SGVMWSQWSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-hydroxy-2,3-dihydro-1H-indene-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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.33808 241.7
[M+Na]+ 626.32002 235.6
[M-H]- 602.32352 245.7
[M+NH4]+ 621.36462 242.1
[M+K]+ 642.29396 234.2
[M+H-H2O]+ 586.32806 232.4
[M+HCOO]- 648.32900 251.6
[M+CH3COO]- 662.34465 263.3
[M+Na-2H]- 624.30547 236.9
[M]+ 603.33025 239.4
[M]- 603.33135 239.4
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.