CID 9548663

9-phenanthryl beta-d-glucosiduronic acid

Structural Information

Molecular Formula
C20H18O7
SMILES
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C20H18O7/c21-15-16(22)18(19(24)25)27-20(17(15)23)26-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15-18,20-23H,(H,24,25)/t15-,16-,17+,18-,20+/m0/s1
InChIKey
VVADHOLYTSDFGC-HBWRTXEVSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenanthren-9-yloxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.10526 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11254 183.1
[M+Na]+ 393.09448 196.5
[M+NH4]+ 388.13908 189.2
[M+K]+ 409.06842 191.8
[M-H]- 369.09798 186.9
[M+Na-2H]- 391.07993 186.4
[M]+ 370.10471 185.9
[M]- 370.10581 185.9
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.