CID 481992

[1s-(1r*,2s*)]-[iminosbis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]]bis[carbamic acid], 3-tetrahydrofuranyl 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C30H43N3O7
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)OC3CCOC3)O)O
InChI
InChI=1S/C30H43N3O7/c1-30(2,3)40-29(37)33-25(17-22-12-8-5-9-13-22)27(35)19-31-18-26(34)24(16-21-10-6-4-7-11-21)32-28(36)39-23-14-15-38-20-23/h4-13,23-27,31,34-35H,14-20H2,1-3H3,(H,32,36)(H,33,37)/t23?,24-,25-,26+,27+/m0/s1
InChIKey
LUEZJEVEFWATTK-RKUYZONPSA-N
Compound name
oxolan-3-yl 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

557.3101 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.31738 233.1
[M+Na]+ 580.29932 226.2
[M-H]- 556.30282 237.9
[M+NH4]+ 575.34392 233.6
[M+K]+ 596.27326 227.5
[M+H-H2O]+ 540.30736 223.3
[M+HCOO]- 602.30830 244.7
[M+CH3COO]- 616.32395 252.8
[M+Na-2H]- 578.28477 228.7
[M]+ 557.30955 231.8
[M]- 557.31065 231.8
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.