CID 3010357

Schembl8261270

Structural Information

Molecular Formula
C39H46N4O8
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)C4=CC=C(O4)[N+](=O)[O-])O
InChI
InChI=1S/C39H46N4O8/c1-25(2)20-32(42-39(47)34-18-19-36(51-34)43(48)49)38(46)41-31(22-29-16-9-6-10-17-29)33(44)23-30(21-28-14-7-5-8-15-28)40-35(45)24-50-37-26(3)12-11-13-27(37)4/h5-19,25,30-33,44H,20-24H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)/t30-,31-,32-,33-/m0/s1
InChIKey
OTICUWYHBZNPRF-YRCZKMHPSA-N
Compound name
N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

698.33154 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.33882 268.7
[M+Na]+ 721.32076 259.5
[M-H]- 697.32426 277.6
[M+NH4]+ 716.36536 262.2
[M+K]+ 737.29470 256.7
[M+H-H2O]+ 681.32880 260.6
[M+HCOO]- 743.32974 282.1
[M+CH3COO]- 757.34539 278.1
[M+Na-2H]- 719.30621 261.8
[M]+ 698.33099 268.5
[M]- 698.33209 268.5
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