CID 67254

134-47-4

Structural Information

Molecular Formula
C21H16N2O9S2
SMILES
C1=CC2=C(C=C(C=C2C=C1NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
InChIKey
PCGISRHGYLRXSR-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

1060
Patents

504.02972 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.03700 205.6
[M+Na]+ 527.01894 215.0
[M+NH4]+ 522.06354 208.4
[M+K]+ 542.99288 209.7
[M-H]- 503.02244 205.9
[M+Na-2H]- 525.00439 210.3
[M]+ 504.02917 207.6
[M]- 504.03027 207.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe