CID 5156489

115787-85-4

Structural Information

Molecular Formula
C28H32O11S3
SMILES
CCCCCCCCCCCC(=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/C28H32O11S3/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
FTRLQUGSKCXJBY-UHFFFAOYSA-N
Compound name
8-dodecanoyloxypyrene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

640.11066 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.11794 240.2
[M+Na]+ 663.09988 246.7
[M+NH4]+ 658.14448 241.3
[M+K]+ 679.07382 239.1
[M-H]- 639.10338 235.5
[M+Na-2H]- 661.08533 239.5
[M]+ 640.11011 240.9
[M]- 640.11121 240.9
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