CID 475598

162739-48-2

Structural Information

Molecular Formula
C36H48N4O7
SMILES
CC(C)(C)OC(=O)NN(CC1=CC=C(C=C1)OCCN2CCOCC2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C36H48N4O7/c1-36(2,3)47-35(43)38-40(25-29-14-16-31(17-15-29)45-23-20-39-18-21-44-22-19-39)26-33(41)32(24-28-10-6-4-7-11-28)37-34(42)46-27-30-12-8-5-9-13-30/h4-17,32-33,41H,18-27H2,1-3H3,(H,37,42)(H,38,43)/t32-,33-/m0/s1
InChIKey
FPXPKJPMVUUTFX-LQJZCPKCSA-N
Compound name
benzyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.3523 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.35958 252.1
[M+Na]+ 671.34152 244.6
[M-H]- 647.34502 259.9
[M+NH4]+ 666.38612 246.2
[M+K]+ 687.31546 245.6
[M+H-H2O]+ 631.34956 238.0
[M+HCOO]- 693.35050 262.9
[M+CH3COO]- 707.36615 273.4
[M+Na-2H]- 669.32697 250.5
[M]+ 648.35175 252.6
[M]- 648.35285 252.6
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.