CID 482976

4-hydroxy-7-[(7-sulfo-1-naphthyl)carbamoylamino]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C21H16N2O8S2
SMILES
C1=CC2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O
InChI
InChI=1S/C21H16N2O8S2/c24-20-11-16(33(29,30)31)9-13-8-14(5-7-17(13)20)22-21(25)23-19-3-1-2-12-4-6-15(10-18(12)19)32(26,27)28/h1-11,24H,(H2,22,23,25)(H,26,27,28)(H,29,30,31)
InChIKey
KROUNBTZWRPVJX-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[(7-sulfonaphthalen-1-yl)carbamoylamino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.03482 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.04210 202.9
[M+Na]+ 511.02404 209.1
[M-H]- 487.02754 206.3
[M+NH4]+ 506.06864 209.1
[M+K]+ 526.99798 203.9
[M+H-H2O]+ 471.03208 195.6
[M+HCOO]- 533.03302 210.5
[M+CH3COO]- 547.04867 231.2
[M+Na-2H]- 509.00949 213.3
[M]+ 488.03427 207.6
[M]- 488.03537 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.