CID 481949

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[3-[(3,4-dihydroxy-1-oxo-butyl)amino]-2-hydroxy-4-phenylmethyl)propyl] carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C29H43N3O7
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)CC(CO)O)O)O
InChI
InChI=1S/C29H43N3O7/c1-29(2,3)39-28(38)32-24(15-21-12-8-5-9-13-21)26(36)18-30-17-25(35)23(14-20-10-6-4-7-11-20)31-27(37)16-22(34)19-33/h4-13,22-26,30,33-36H,14-19H2,1-3H3,(H,31,37)(H,32,38)/t22?,23-,24-,25+,26+/m0/s1
InChIKey
DVDHHVCMNSJPOK-ZQDCLQBTSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.3101 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.31738 230.5
[M+Na]+ 568.29932 223.9
[M-H]- 544.30282 228.9
[M+NH4]+ 563.34392 230.1
[M+K]+ 584.27326 224.0
[M+H-H2O]+ 528.30736 220.9
[M+HCOO]- 590.30830 240.2
[M+CH3COO]- 604.32395 250.4
[M+Na-2H]- 566.28477 224.9
[M]+ 545.30955 228.6
[M]- 545.31065 228.6
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.