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
2
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]+ 371.112536 181.1
[M+Na]+ 393.094478 188.1
[M-H]- 369.097984 185.4
[M+NH4]+ 388.139083 191.0
[M+K]+ 409.068418 185.4
[M+H-H2O]+ 353.102520 173.0
[M+HCOO]- 415.103461 193.0
[M+CH3COO]- 429.119111 211.0
[M+Na-2H]- 391.079926 184.4
[M]+ 370.10471142 181.5
[M]- 370.10580858 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.