CID 482991

5-[3-(8-hydroxy-6-sulfo-naphthalen-2-yl)-ureido]-isophthalic acid , dimethyl ester

Structural Information

Molecular Formula
C21H18N2O9S
SMILES
COC(=O)C1=CC(=CC(=C1)NC(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)C(=O)OC
InChI
InChI=1S/C21H18N2O9S/c1-31-19(25)12-5-13(20(26)32-2)7-15(6-12)23-21(27)22-14-4-3-11-8-16(33(28,29)30)10-18(24)17(11)9-14/h3-10,24H,1-2H3,(H2,22,23,27)(H,28,29,30)
InChIKey
PQHODNDHNADLGZ-UHFFFAOYSA-N
Compound name
6-[[3,5-bis(methoxycarbonyl)phenyl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.0733 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.08058 202.5
[M+Na]+ 497.06252 206.9
[M-H]- 473.06602 207.1
[M+NH4]+ 492.10712 208.8
[M+K]+ 513.03646 205.3
[M+H-H2O]+ 457.07056 194.0
[M+HCOO]- 519.07150 215.5
[M+CH3COO]- 533.08715 233.7
[M+Na-2H]- 495.04797 205.2
[M]+ 474.07275 208.4
[M]- 474.07385 208.4
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.