CID 464763

162739-33-5

Structural Information

Molecular Formula
C31H39N3O6
SMILES
CC(C)(C)OC(=O)NN(CC1=CC=CC=C1OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C31H39N3O6/c1-31(2,3)40-30(37)33-34(20-25-17-11-12-18-28(25)38-4)21-27(35)26(19-23-13-7-5-8-14-23)32-29(36)39-22-24-15-9-6-10-16-24/h5-18,26-27,35H,19-22H2,1-4H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
InChIKey
GGHUHVRTUHCIJD-SVBPBHIXSA-N
Compound name
benzyl N-[(2S,3S)-3-hydroxy-4-[(2-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

549.2839 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.29118 233.9
[M+Na]+ 572.27312 230.7
[M-H]- 548.27662 241.1
[M+NH4]+ 567.31772 235.8
[M+K]+ 588.24706 230.4
[M+H-H2O]+ 532.28116 221.9
[M+HCOO]- 594.28210 251.5
[M+CH3COO]- 608.29775 256.9
[M+Na-2H]- 570.25857 232.7
[M]+ 549.28335 237.2
[M]- 549.28445 237.2
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.