CID 455715

(r-(r*,s*))-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]]bis[carbamic acid], bis(1-methylethyl ester)

Structural Information

Molecular Formula
C28H41N3O6
SMILES
CC(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)C)O)O
InChI
InChI=1S/C28H41N3O6/c1-19(2)36-27(34)30-23(15-21-11-7-5-8-12-21)25(32)17-29-18-26(33)24(31-28(35)37-20(3)4)16-22-13-9-6-10-14-22/h5-14,19-20,23-26,29,32-33H,15-18H2,1-4H3,(H,30,34)(H,31,35)/t23-,24-,25+,26+/m0/s1
InChIKey
GGPQYYBWHUUZFL-QEGGNFSNSA-N
Compound name
propan-2-yl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-(propan-2-yloxycarbonylamino)butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

515.29956 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.30684 228.7
[M+Na]+ 538.28878 223.1
[M-H]- 514.29228 229.8
[M+NH4]+ 533.33338 230.7
[M+K]+ 554.26272 223.4
[M+H-H2O]+ 498.29682 218.3
[M+HCOO]- 560.29776 241.9
[M+CH3COO]- 574.31341 249.7
[M+Na-2H]- 536.27423 221.2
[M]+ 515.29901 228.5
[M]- 515.30011 228.5
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.