CID 482000

[1s-(1r*,2s*)]-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl)]bis[carbamic acid], 1,1-dimethylethyl 4-oxetanyl ester

Structural Information

Molecular Formula
C29H41N3O7
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)OC3COC3)O)O
InChI
InChI=1S/C29H41N3O7/c1-29(2,3)39-28(36)32-24(15-21-12-8-5-9-13-21)26(34)17-30-16-25(33)23(14-20-10-6-4-7-11-20)31-27(35)38-22-18-37-19-22/h4-13,22-26,30,33-34H,14-19H2,1-3H3,(H,31,35)(H,32,36)/t23-,24-,25+,26+/m0/s1
InChIKey
AQFJRQBIRCSXFJ-QEGGNFSNSA-N
Compound name
oxetan-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

543.29443 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.30171 239.6
[M+Na]+ 566.28365 230.9
[M-H]- 542.28715 243.2
[M+NH4]+ 561.32825 232.2
[M+K]+ 582.25759 236.4
[M+H-H2O]+ 526.29169 221.1
[M+HCOO]- 588.29263 249.3
[M+CH3COO]- 602.30828 252.9
[M+Na-2H]- 564.26910 234.4
[M]+ 543.29388 247.0
[M]- 543.29498 247.0
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.