CID 3329945

117756-24-8

Structural Information

Molecular Formula
C31H34N4O5
SMILES
CC(C)CC(C(=O)NC1=CC2=CC=CC=C2C=C1)NC(=O)CNC(=O)C(CC3=CC=CC=C3)N4C(=O)CCC4=O
InChI
InChI=1S/C31H34N4O5/c1-20(2)16-25(30(39)33-24-13-12-22-10-6-7-11-23(22)18-24)34-27(36)19-32-31(40)26(17-21-8-4-3-5-9-21)35-28(37)14-15-29(35)38/h3-13,18,20,25-26H,14-17,19H2,1-2H3,(H,32,40)(H,33,39)(H,34,36)
InChIKey
SGVJLMFFXDTAFJ-UHFFFAOYSA-N
Compound name
2-[[2-[[2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]acetyl]amino]-4-methyl-N-naphthalen-2-ylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2529 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.26018 229.2
[M+Na]+ 565.24212 226.9
[M-H]- 541.24562 236.5
[M+NH4]+ 560.28672 232.7
[M+K]+ 581.21606 224.1
[M+H-H2O]+ 525.25016 218.4
[M+HCOO]- 587.25110 244.1
[M+CH3COO]- 601.26675 258.5
[M+Na-2H]- 563.22757 223.9
[M]+ 542.25235 227.5
[M]- 542.25345 227.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.