CID 481950

[r-(r*,s*)]-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl)]biscarbamic acid, 1,1-dimethylethyl-3-pyridinylmethyl ester

Structural Information

Molecular Formula
C32H42N4O6
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=CN=CC=C3)O)O
InChI
InChI=1S/C32H42N4O6/c1-32(2,3)42-31(40)36-27(18-24-13-8-5-9-14-24)29(38)21-34-20-28(37)26(17-23-11-6-4-7-12-23)35-30(39)41-22-25-15-10-16-33-19-25/h4-16,19,26-29,34,37-38H,17-18,20-22H2,1-3H3,(H,35,39)(H,36,40)/t26-,27-,28+,29+/m0/s1
InChIKey
GQJZHOYDJQFCOC-QUAHOIDUSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.3104 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.31768 236.6
[M+Na]+ 601.29962 230.8
[M-H]- 577.30312 239.5
[M+NH4]+ 596.34422 234.3
[M+K]+ 617.27356 229.6
[M+H-H2O]+ 561.30766 224.6
[M+HCOO]- 623.30860 248.8
[M+CH3COO]- 637.32425 257.8
[M+Na-2H]- 599.28507 234.9
[M]+ 578.30985 236.2
[M]- 578.31095 236.2
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.