CID 459756

2,3-dihydro-3-methyl-6-[4-(1-methylbutyl)-2-sulfoanilino]-2,7-dioxo-7h-dibenz[f,ij] isoquinoline-1-carboxylic acid, ethyl ester, ammonium salt

Structural Information

Molecular Formula
C31H30N2O7S
SMILES
CCCC(C)C1=CC(=C(C=C1)NC2=C3C4=C(C=C2)N(C(=O)C(=C4C5=CC=CC=C5C3=O)C(=O)OCC)C)S(=O)(=O)O
InChI
InChI=1S/C31H30N2O7S/c1-5-9-17(3)18-12-13-21(24(16-18)41(37,38)39)32-22-14-15-23-27-25(28(30(35)33(23)4)31(36)40-6-2)19-10-7-8-11-20(19)29(34)26(22)27/h7-8,10-17,32H,5-6,9H2,1-4H3,(H,37,38,39)
InChIKey
RRQBWQZIDZMDKB-UHFFFAOYSA-N
Compound name
2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-pentan-2-ylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.17737 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.18465 237.2
[M+Na]+ 597.16659 242.8
[M-H]- 573.17009 242.1
[M+NH4]+ 592.21119 241.5
[M+K]+ 613.14053 238.8
[M+H-H2O]+ 557.17463 226.8
[M+HCOO]- 619.17557 243.8
[M+CH3COO]- 633.19122 260.8
[M+Na-2H]- 595.15204 238.8
[M]+ 574.17682 246.5
[M]- 574.17792 246.5
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.