CID 461016

Naphth(so3)2 ph(cooh)2 deriv.

Structural Information

Molecular Formula
C28H18O16S4
SMILES
C1=CC(=CC=C1C(=O)OC2=C3C=CC(=CC3=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)C(=O)OC4=C5C=CC(=CC5=CC(=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H18O16S4/c29-27(43-25-13-21(47(37,38)39)11-17-9-19(45(31,32)33)5-7-23(17)25)15-1-2-16(4-3-15)28(30)44-26-14-22(48(40,41)42)12-18-10-20(46(34,35)36)6-8-24(18)26/h1-14H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
MVORINQTRWYCQW-UHFFFAOYSA-N
Compound name
4-[4-(3,6-disulfonaphthalen-1-yl)oxycarbonylbenzoyl]oxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.94775 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.95503 225.5
[M+Na]+ 760.93697 239.6
[M-H]- 736.94047 230.7
[M+NH4]+ 755.98157 232.3
[M+K]+ 776.91091 222.7
[M+H-H2O]+ 720.94501 213.6
[M+HCOO]- 782.94595 234.3
[M+CH3COO]- 796.96160 261.3
[M+Na-2H]- 758.92242 242.0
[M]+ 737.94720 259.0
[M]- 737.94830 259.0
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.