CID 459762

2-[[hydroxy-methyl-(4-methyl-3-sulfo-phenoxy)-oxo-[?]yl]amino]-5-methyl-benzenesulfonic acid

Structural Information

Molecular Formula
C31H24N2O9S2
SMILES
CC1=CC(=C(C=C1)NC2=CC(=C3C4=C2C(=O)C5=CC=CC=C5C4=CC(=O)N3C)OC6=CC(=C(C=C6)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H24N2O9S2/c1-16-8-11-22(26(12-16)44(39,40)41)32-23-15-24(42-18-10-9-17(2)25(13-18)43(36,37)38)30-28-21(14-27(34)33(30)3)19-6-4-5-7-20(19)31(35)29(23)28/h4-15,32H,1-3H3,(H,36,37,38)(H,39,40,41)
InChIKey
FYKGNOXSCLIJAH-UHFFFAOYSA-N
Compound name
5-methyl-2-[[14-methyl-12-(4-methyl-3-sulfophenoxy)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.09235 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.09963 244.5
[M+Na]+ 655.08157 250.7
[M-H]- 631.08507 250.5
[M+NH4]+ 650.12617 245.3
[M+K]+ 671.05551 247.0
[M+H-H2O]+ 615.08961 234.2
[M+HCOO]- 677.09055 246.7
[M+CH3COO]- 691.10620 265.0
[M+Na-2H]- 653.06702 252.5
[M]+ 632.09180 253.7
[M]- 632.09290 253.7
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.