CID 482975

4-hydroxy-6-[(5-hydroxy-7-sulfo-2-naphthyl)carbamoylamino]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C21H16N2O9S2
SMILES
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)O)NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O
InChI
InChI=1S/C21H16N2O9S2/c24-19-9-16(34(30,31)32)7-12-5-13(3-4-17(12)19)22-21(26)23-14-2-1-11-6-15(33(27,28)29)10-20(25)18(11)8-14/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
InChIKey
XVZUGOSFFFEPAB-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 204.6
[M+Na]+ 527.01894 210.2
[M-H]- 503.02244 206.8
[M+NH4]+ 522.06354 209.4
[M+K]+ 542.99288 205.6
[M+H-H2O]+ 487.02698 197.4
[M+HCOO]- 549.02792 210.7
[M+CH3COO]- 563.04357 233.5
[M+Na-2H]- 525.00439 214.8
[M]+ 504.02917 209.3
[M]- 504.03027 209.3
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.