CID 472324

7-[3-[(6,8-disulfo-2-naphthyl)oxysulfonyl]-2,4,6-trimethyl-phenyl]sulfonyloxynaphthalene-1,3-disulfonic acid

Structural Information

Molecular Formula
C29H24O18S6
SMILES
CC1=CC(=C(C(=C1S(=O)(=O)OC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)C)S(=O)(=O)OC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C29H24O18S6/c1-15-8-16(2)29(53(44,45)47-21-7-5-19-10-23(49(33,34)35)14-27(25(19)12-21)51(39,40)41)17(3)28(15)52(42,43)46-20-6-4-18-9-22(48(30,31)32)13-26(24(18)11-20)50(36,37)38/h4-14H,1-3H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKey
PTWPPDLYXPOVSE-UHFFFAOYSA-N
Compound name
7-[3-(6,8-disulfonaphthalen-2-yl)oxysulfonyl-2,4,6-trimethylphenyl]sulfonyloxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

851.9287 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.93598 226.0
[M+Na]+ 874.91792 242.5
[M-H]- 850.92142 232.2
[M+NH4]+ 869.96252 233.8
[M+K]+ 890.89186 224.6
[M+H-H2O]+ 834.92596 219.2
[M+HCOO]- 896.92690 235.8
[M+CH3COO]- 910.94255 272.8
[M+Na-2H]- 872.90337 242.6
[M]+ 851.92815 259.1
[M]- 851.92925 259.1
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.