CID 71311610

Naloxone-3-glucuronide

Structural Information

Molecular Formula
C25H29NO10
SMILES
C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O4)O
InChI
InChI=1S/C25H29NO10/c1-2-8-26-9-7-24-15-11-3-4-13(34-23-18(30)16(28)17(29)20(36-23)22(31)32)19(15)35-21(24)12(27)5-6-25(24,33)14(26)10-11/h2-4,14,16-18,20-21,23,28-30,33H,1,5-10H2,(H,31,32)/t14-,16+,17+,18-,20+,21+,23-,24+,25-/m1/s1
InChIKey
DSRNCSJRHACUJL-JXOQMJNJSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

63
Patents

503.17914 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.18642 211.9
[M+Na]+ 526.16836 214.6
[M-H]- 502.17186 212.5
[M+NH4]+ 521.21296 220.1
[M+K]+ 542.14230 213.8
[M+H-H2O]+ 486.17640 204.5
[M+HCOO]- 548.17734 207.5
[M+CH3COO]- 562.19299 215.7
[M+Na-2H]- 524.15381 211.1
[M]+ 503.17859 211.0
[M]- 503.17969 211.0
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