CID 74603300

1-pyrenyl b-d-glucuronide

Structural Information

Molecular Formula
C22H18O7
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)OC5C(C(C(C(O5)C(=O)O)O)O)O
InChI
InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)
InChIKey
BUCREAQPYGLZLI-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

10
Patents

394.10526 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.112536 188.2
[M+Na]+ 417.094478 194.8
[M-H]- 393.097984 191.9
[M+NH4]+ 412.139083 198.4
[M+K]+ 433.068418 192.2
[M+H-H2O]+ 377.102520 179.3
[M+HCOO]- 439.103461 197.3
[M+CH3COO]- 453.119111 196.3
[M+Na-2H]- 415.079926 192.5
[M]+ 394.10471142 190.6
[M]- 394.10580858 190.6
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

No patent data available for this compound.