CID 71751611

Phenylephrine-d-glucuronide

Structural Information

Molecular Formula
C15H21NO8
SMILES
CNC[C@@H](C1=CC(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI
InChI=1S/C15H21NO8/c1-16-6-9(17)7-3-2-4-8(5-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h2-5,9-13,15-20H,6H2,1H3,(H,21,22)/t9-,10-,11-,12+,13-,15+/m0/s1
InChIKey
DMVJUYDQYGHJIC-QBOXMOKDSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

343.1267 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13398 176.0
[M+Na]+ 366.11592 179.1
[M-H]- 342.11942 176.4
[M+NH4]+ 361.16052 183.9
[M+K]+ 382.08986 178.5
[M+H-H2O]+ 326.12396 168.6
[M+HCOO]- 388.12490 187.7
[M+CH3COO]- 402.14055 205.7
[M+Na-2H]- 364.10137 174.3
[M]+ 343.12615 173.6
[M]- 343.12725 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.