CID 483020

3-[(5-sulfo-2-naphthyl)carbamoylamino]naphthalene-1-sulfonic acid

Structural Information

Molecular Formula
C21H16N2O7S2
SMILES
C1=CC=C2C(=C1)C=C(C=C2S(=O)(=O)O)NC(=O)NC3=CC4=C(C=C3)C(=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C21H16N2O7S2/c24-21(22-15-8-9-18-14(10-15)5-3-7-19(18)31(25,26)27)23-16-11-13-4-1-2-6-17(13)20(12-16)32(28,29)30/h1-12H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
JSZIMAYGEBRGIS-UHFFFAOYSA-N
Compound name
3-[(5-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.0399 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.04718 201.2
[M+Na]+ 495.02912 207.8
[M-H]- 471.03262 205.8
[M+NH4]+ 490.07372 208.7
[M+K]+ 511.00306 202.2
[M+H-H2O]+ 455.03716 193.6
[M+HCOO]- 517.03810 210.2
[M+CH3COO]- 531.05375 229.2
[M+Na-2H]- 493.01457 211.7
[M]+ 472.03935 205.8
[M]- 472.04045 205.8
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.