CID 3265780

N-succinyl-ala-ala-phe-7-amido-4-methylcoumarin

Structural Information

Molecular Formula
C29H32N4O8
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
InChI
InChI=1S/C29H32N4O8/c1-16-13-26(37)41-23-15-20(9-10-21(16)23)32-29(40)22(14-19-7-5-4-6-8-19)33-28(39)18(3)31-27(38)17(2)30-24(34)11-12-25(35)36/h4-10,13,15,17-18,22H,11-12,14H2,1-3H3,(H,30,34)(H,31,38)(H,32,40)(H,33,39)(H,35,36)
InChIKey
HHPVJKZZYOXPLH-UHFFFAOYSA-N
Compound name
4-[[1-[[1-[[1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

564.222 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.22928 234.7
[M+Na]+ 587.21122 232.3
[M-H]- 563.21472 239.7
[M+NH4]+ 582.25582 234.7
[M+K]+ 603.18516 234.3
[M+H-H2O]+ 547.21926 224.0
[M+HCOO]- 609.22020 249.5
[M+CH3COO]- 623.23585 265.5
[M+Na-2H]- 585.19667 230.7
[M]+ 564.22145 236.6
[M]- 564.22255 236.6
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