CID 4063568

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

Structural Information

Molecular Formula
C20H16O11S3
SMILES
CCCC(=O)OC1=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/C20H16O11S3/c1-2-3-18(21)31-14-8-15(32(22,23)24)11-6-7-13-17(34(28,29)30)9-16(33(25,26)27)12-5-4-10(14)19(11)20(12)13/h4-9H,2-3H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKey
RZVJDMGRXDQGLN-UHFFFAOYSA-N
Compound name
8-butanoyloxypyrene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

527.9855 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.99278 215.1
[M+Na]+ 550.97472 219.3
[M-H]- 526.97822 212.6
[M+NH4]+ 546.01932 220.7
[M+K]+ 566.94866 215.8
[M+H-H2O]+ 510.98276 209.6
[M+HCOO]- 572.98370 211.8
[M+CH3COO]- 586.99935 233.8
[M+Na-2H]- 548.96017 228.7
[M]+ 527.98495 226.2
[M]- 527.98605 226.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe