CID 472726

178047-86-4

Structural Information

Molecular Formula
C36H55N3O9
SMILES
CC(C)[C@@H](C(=O)NCCCOC)NC(=O)[C@H](CC1=C(C(=C(C=C1)OC)OC)OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H55N3O9/c1-23(2)30(34(42)37-18-13-19-44-6)39-33(41)26(21-25-16-17-29(45-7)32(47-9)31(25)46-8)22-28(40)27(20-24-14-11-10-12-15-24)38-35(43)48-36(3,4)5/h10-12,14-17,23,26-28,30,40H,13,18-22H2,1-9H3,(H,37,42)(H,38,43)(H,39,41)/t26-,27+,28+,30+/m1/s1
InChIKey
DWOMOTUAJLXZBO-KGVZJERPSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2S)-1-(3-methoxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenyl-5-[(2,3,4-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.39386 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.40114 242.1
[M+Na]+ 696.38308 255.0
[M-H]- 672.38658 251.5
[M+NH4]+ 691.42768 255.1
[M+K]+ 712.35702 250.1
[M+H-H2O]+ 656.39112 244.1
[M+HCOO]- 718.39206 239.9
[M+CH3COO]- 732.40771 283.3
[M+Na-2H]- 694.36853 232.0
[M]+ 673.39331 238.3
[M]- 673.39441 238.3
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

No patent data available for this compound.