CID 434646

72492-82-1

Structural Information

Molecular Formula
C27H34N2O8
SMILES
CCN(CC)CCOC(=O)C1=CC2=CC3=C(C(=C2OC1=O)C)OC(=O)C(=C3)C(=O)OCCN(CC)CC
InChI
InChI=1S/C27H34N2O8/c1-6-28(7-2)10-12-34-24(30)20-15-18-14-19-16-21(25(31)35-13-11-29(8-3)9-4)27(33)37-23(19)17(5)22(18)36-26(20)32/h14-16H,6-13H2,1-5H3
InChIKey
DYRLCHREYKGIFF-UHFFFAOYSA-N
Compound name
bis[2-(diethylamino)ethyl] 10-methyl-2,8-dioxopyrano[3,2-g]chromene-3,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2315 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.23878 228.2
[M+Na]+ 537.22072 234.3
[M-H]- 513.22422 237.2
[M+NH4]+ 532.26532 234.5
[M+K]+ 553.19466 236.5
[M+H-H2O]+ 497.22876 217.3
[M+HCOO]- 559.22970 248.1
[M+CH3COO]- 573.24535 259.1
[M+Na-2H]- 535.20617 228.8
[M]+ 514.23095 244.5
[M]- 514.23205 244.5
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.