CID 463288

162541-08-4

Structural Information

Molecular Formula
C36H55N5O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCCN3CCN(C3=O)C)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C36H55N5O8/c1-35(2,3)48-32(44)38-28(21-25-11-9-8-10-12-25)30(42)23-37-24-31(43)29(39-33(45)49-36(4,5)6)22-26-13-15-27(16-14-26)47-20-19-41-18-17-40(7)34(41)46/h8-16,28-31,37,42-43H,17-24H2,1-7H3,(H,38,44)(H,39,45)/t28-,29-,30+,31+/m0/s1
InChIKey
KQBXKNMHEJHPCA-SYQUUIDJSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

685.4051 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.41238 258.8
[M+Na]+ 708.39432 251.5
[M-H]- 684.39782 261.1
[M+NH4]+ 703.43892 253.5
[M+K]+ 724.36826 253.0
[M+H-H2O]+ 668.40236 248.7
[M+HCOO]- 730.40330 265.6
[M+CH3COO]- 744.41895 279.5
[M+Na-2H]- 706.37977 253.2
[M]+ 685.40455 261.2
[M]- 685.40565 261.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe