CID 459764

2-ethyl-3-[hydroxy-methyl-(4-methyl-2-sulfo-anilino)-oxo-[?]yl]oxy-benzenesulfonic acid

Structural Information

Molecular Formula
C32H26N2O9S2
SMILES
CCC1=C(C=CC=C1S(=O)(=O)O)OC2=C3C4=C(C(=C2)NC5=C(C=C(C=C5)C)S(=O)(=O)O)C(=O)C6=CC=CC=C6C4=CC(=O)N3C
InChI
InChI=1S/C32H26N2O9S2/c1-4-18-24(10-7-11-26(18)44(37,38)39)43-25-16-23(33-22-13-12-17(2)14-27(22)45(40,41)42)30-29-21(15-28(35)34(3)31(25)29)19-8-5-6-9-20(19)32(30)36/h5-16,33H,4H2,1-3H3,(H,37,38,39)(H,40,41,42)
InChIKey
XNLHNVYKVCHWEO-UHFFFAOYSA-N
Compound name
2-ethyl-3-[[14-methyl-10-(4-methyl-2-sulfoanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl]oxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.108 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.11528 248.1
[M+Na]+ 669.09722 253.8
[M-H]- 645.10072 253.9
[M+NH4]+ 664.14182 248.3
[M+K]+ 685.07116 250.0
[M+H-H2O]+ 629.10526 237.6
[M+HCOO]- 691.10620 249.9
[M+CH3COO]- 705.12185 267.6
[M+Na-2H]- 667.08267 255.8
[M]+ 646.10745 257.5
[M]- 646.10855 257.5
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.