CID 6451427

2611-80-5

Structural Information

Molecular Formula
C23H16N2O8S2
SMILES
CN1C2=C3C(=CC1=O)C4=CC=CC=C4C(=O)C3=C(C=C2)NC5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C23H16N2O8S2/c1-25-18-9-8-17(24-16-7-6-12(34(28,29)30)10-19(16)35(31,32)33)22-21(18)15(11-20(25)26)13-4-2-3-5-14(13)23(22)27/h2-11,24H,1H3,(H,28,29,30)(H,31,32,33)
InChIKey
CJIMOZJGGNVXAM-UHFFFAOYSA-N
Compound name
4-[(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]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

512.0348 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.04208 211.4
[M+Na]+ 535.02402 224.3
[M+NH4]+ 530.06862 215.8
[M+K]+ 550.99796 216.3
[M-H]- 511.02752 212.7
[M+Na-2H]- 533.00947 216.1
[M]+ 512.03425 214.5
[M]- 512.03535 214.5
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

patents stripe