CID 59751652

154717-05-2

Structural Information

Molecular Formula
C22H18O7
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](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)/t17-,18-,19+,20-,22+/m0/s1
InChIKey
BUCREAQPYGLZLI-SXFAUFNYSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

16
Patents

394.10526 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11254 188.1
[M+Na]+ 417.09448 202.5
[M+NH4]+ 412.13908 195.1
[M+K]+ 433.06842 196.9
[M-H]- 393.09798 192.1
[M+Na-2H]- 415.07993 190.2
[M]+ 394.10471 191.3
[M]- 394.10581 191.3
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