CID 483017

7-[[2,4-bis(methoxycarbonyl)phenyl]carbamoylamino]naphthalene-1,3-disulfonic acid

Structural Information

Molecular Formula
C21H18N2O11S2
SMILES
COC(=O)C1=CC(=C(C=C1)NC(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)C(=O)OC
InChI
InChI=1S/C21H18N2O11S2/c1-33-19(24)12-4-6-17(16(8-12)20(25)34-2)23-21(26)22-13-5-3-11-7-14(35(27,28)29)10-18(15(11)9-13)36(30,31)32/h3-10H,1-2H3,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
InChIKey
DUGWQGZEAYRMDH-UHFFFAOYSA-N
Compound name
7-[[2,4-bis(methoxycarbonyl)phenyl]carbamoylamino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.0352 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.04248 212.6
[M+Na]+ 561.02442 215.1
[M-H]- 537.02792 215.6
[M+NH4]+ 556.06902 215.6
[M+K]+ 576.99836 213.4
[M+H-H2O]+ 521.03246 204.5
[M+HCOO]- 583.03340 219.1
[M+CH3COO]- 597.04905 241.4
[M+Na-2H]- 559.00987 218.9
[M]+ 538.03465 219.8
[M]- 538.03575 219.8
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.