CID 5288792

N-[2-(1-maleimidyl)ethyl]-7-diethylaminocoumarin-3-carboxamide

Structural Information

Molecular Formula
C20H21N3O5
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)N/C=C\N3C(=O)CCC3=O
InChI
InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-
InChIKey
OJBZDUMTXGGVSP-KTKRTIGZSA-N
Compound name
7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

383.14813 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15541 189.5
[M+Na]+ 406.13735 196.2
[M-H]- 382.14085 197.9
[M+NH4]+ 401.18195 201.3
[M+K]+ 422.11129 193.7
[M+H-H2O]+ 366.14539 180.8
[M+HCOO]- 428.14633 210.6
[M+CH3COO]- 442.16198 227.2
[M+Na-2H]- 404.12280 189.7
[M]+ 383.14758 193.1
[M]- 383.14868 193.1
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