CID 463289

175233-60-0

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)CCC(=O)N3CCOCC3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C37H56N4O8/c1-36(2,3)48-34(45)39-29(22-27-10-8-7-9-11-27)31(42)24-38-25-32(43)30(40-35(46)49-37(4,5)6)23-28-14-12-26(13-15-28)16-17-33(44)41-18-20-47-21-19-41/h7-15,29-32,38,42-43H,16-25H2,1-6H3,(H,39,45)(H,40,46)/t29-,30-,31+,32+/m0/s1
InChIKey
SGSVELRCCSUWEU-GASGPIRDSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.4098 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.41708 260.1
[M+Na]+ 707.39902 250.4
[M-H]- 683.40252 262.3
[M+NH4]+ 702.44362 252.4
[M+K]+ 723.37296 253.2
[M+H-H2O]+ 667.40706 249.0
[M+HCOO]- 729.40800 263.8
[M+CH3COO]- 743.42365 278.9
[M+Na-2H]- 705.38447 255.3
[M]+ 684.40925 259.4
[M]- 684.41035 259.4
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