CID 5165047

79642-99-2

Structural Information

Molecular Formula
C31H36N4O7
SMILES
CC(C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC2=CC3=CC=CC=C3C(=C2)OC)NC(=O)CCCC(=O)O
InChI
InChI=1S/C31H36N4O7/c1-19(32-27(36)14-9-15-28(37)38)29(39)33-20(2)30(40)35-25(16-21-10-5-4-6-11-21)31(41)34-23-17-22-12-7-8-13-24(22)26(18-23)42-3/h4-8,10-13,17-20,25H,9,14-16H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)(H,37,38)
InChIKey
QFJWKXYGBSQMDX-UHFFFAOYSA-N
Compound name
5-[[1-[[1-[[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.2584 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.26568 236.3
[M+Na]+ 599.24762 232.0
[M-H]- 575.25112 239.8
[M+NH4]+ 594.29222 236.9
[M+K]+ 615.22156 232.5
[M+H-H2O]+ 559.25566 225.6
[M+HCOO]- 621.25660 251.1
[M+CH3COO]- 635.27225 266.9
[M+Na-2H]- 597.23307 231.6
[M]+ 576.25785 237.1
[M]- 576.25895 237.1
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.