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 181.1
[M+Na]+ 393.09448 188.1
[M-H]- 369.09798 185.4
[M+NH4]+ 388.13908 191.0
[M+K]+ 409.06842 185.4
[M+H-H2O]+ 353.10252 173.0
[M+HCOO]- 415.10346 193.0
[M+CH3COO]- 429.11911 211.0
[M+Na-2H]- 391.07993 184.4
[M]+ 370.10471 181.5
[M]- 370.10581 181.5
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.