CID 481960

[r-(r*,s*)]-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl)]biscarbamic acid, (1h-imidazol-2-yl)-methyl 1,1-dimethyethyl ester

Structural Information

Molecular Formula
C30H41N5O6
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)OCC3=NC=CN3)O)O
InChI
InChI=1S/C30H41N5O6/c1-30(2,3)41-29(39)35-24(17-22-12-8-5-9-13-22)26(37)19-31-18-25(36)23(16-21-10-6-4-7-11-21)34-28(38)40-20-27-32-14-15-33-27/h4-15,23-26,31,36-37H,16-20H2,1-3H3,(H,32,33)(H,34,38)(H,35,39)/t23-,24-,25+,26+/m0/s1
InChIKey
MSASRXURVBLBRT-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-(1H-imidazol-2-ylmethoxycarbonylamino)-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.30566 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.31294 230.3
[M+Na]+ 590.29488 224.6
[M-H]- 566.29838 232.0
[M+NH4]+ 585.33948 228.6
[M+K]+ 606.26882 223.3
[M+H-H2O]+ 550.30292 219.3
[M+HCOO]- 612.30386 241.6
[M+CH3COO]- 626.31951 252.4
[M+Na-2H]- 588.28033 227.8
[M]+ 567.30511 229.0
[M]- 567.30621 229.0
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.