CID 463291

162540-84-3

Structural Information

Molecular Formula
C37H56N4O8
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)OCC(=O)N3CCCCC3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C37H56N4O8/c1-36(2,3)48-34(45)39-29(21-26-13-9-7-10-14-26)31(42)23-38-24-32(43)30(40-35(46)49-37(4,5)6)22-27-15-17-28(18-16-27)47-25-33(44)41-19-11-8-12-20-41/h7,9-10,13-18,29-32,38,42-43H,8,11-12,19-25H2,1-6H3,(H,39,45)(H,40,46)/t29-,30-,31+,32+/m0/s1
InChIKey
CKXAPPBTNSDDKV-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-oxo-2-piperidin-1-ylethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

684.4098 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.41708 256.3
[M+Na]+ 707.39902 246.4
[M-H]- 683.40252 257.7
[M+NH4]+ 702.44362 249.8
[M+K]+ 723.37296 248.5
[M+H-H2O]+ 667.40706 245.5
[M+HCOO]- 729.40800 260.9
[M+CH3COO]- 743.42365 278.1
[M+Na-2H]- 705.38447 251.3
[M]+ 684.40925 255.1
[M]- 684.41035 255.1
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