CID 463290

162539-54-0

Structural Information

Molecular Formula
C36H56N4O8
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)OCCN3CCOCC3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C36H56N4O8/c1-35(2,3)47-33(43)38-29(22-26-10-8-7-9-11-26)31(41)24-37-25-32(42)30(39-34(44)48-36(4,5)6)23-27-12-14-28(15-13-27)46-21-18-40-16-19-45-20-17-40/h7-15,29-32,37,41-42H,16-25H2,1-6H3,(H,38,43)(H,39,44)/t29-,30-,31+,32+/m0/s1
InChIKey
RCFQGEMHANXIRS-GASGPIRDSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

672.4098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.41708 257.5
[M+Na]+ 695.39902 248.1
[M-H]- 671.40252 259.7
[M+NH4]+ 690.44362 250.3
[M+K]+ 711.37296 250.8
[M+H-H2O]+ 655.40706 246.1
[M+HCOO]- 717.40800 262.3
[M+CH3COO]- 731.42365 276.4
[M+Na-2H]- 693.38447 254.0
[M]+ 672.40925 257.8
[M]- 672.41035 257.8
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