CID 5047017

8-decyloxypyrene-1,3,6-trisulfonic acid trisodium salt

Structural Information

Molecular Formula
C26H30O10S3
SMILES
CCCCCCCCCCOC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H30O10S3/c1-2-3-4-5-6-7-8-9-14-36-21-15-22(37(27,28)29)18-12-13-20-24(39(33,34)35)16-23(38(30,31)32)19-11-10-17(21)25(18)26(19)20/h10-13,15-16H,2-9,14H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)
InChIKey
MGFOJDWDOQGYLX-UHFFFAOYSA-N
Compound name
8-decoxypyrene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

598.1001 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.10738 233.2
[M+Na]+ 621.08932 240.9
[M+NH4]+ 616.13392 235.5
[M+K]+ 637.06326 232.4
[M-H]- 597.09282 229.4
[M+Na-2H]- 619.07477 233.1
[M]+ 598.09955 234.5
[M]- 598.10065 234.5
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

patents stripe