CID 408330

Nsc-12857

Structural Information

Molecular Formula
C21H16N2O13S4
SMILES
C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H16N2O13S4/c24-21(22-13-3-1-11-5-15(37(25,26)27)9-19(17(11)7-13)39(31,32)33)23-14-4-2-12-6-16(38(28,29)30)10-20(18(12)8-14)40(34,35)36/h1-10H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)
InChIKey
WUIMYFBMZZREMR-UHFFFAOYSA-N
Compound name
7-[(6,8-disulfonaphthalen-2-yl)carbamoylamino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

631.95355 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.96083 229.4
[M+Na]+ 654.94277 229.3
[M-H]- 630.94627 225.9
[M+NH4]+ 649.98737 226.5
[M+K]+ 670.91671 223.5
[M+H-H2O]+ 614.95081 222.4
[M+HCOO]- 676.95175 223.2
[M+CH3COO]- 690.96740 248.8
[M+Na-2H]- 652.92822 236.5
[M]+ 631.95300 250.7
[M]- 631.95410 250.7
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.