Norcodeine o-beta-d-glucuronid (C23H27NO9)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4)[C@@H](O2)[C@H](C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C=C1

InChI

InChI=1S/C23H27NO9/c1-30-12-4-2-9-8-11-10-3-5-13(20-23(10,6-7-24-11)14(9)18(12)32-20)31-22-17(27)15(25)16(26)19(33-22)21(28)29/h2-5,10-11,13,15-17,19-20,22,24-27H,6-8H2,1H3,(H,28,29)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1

InChIKey

YWEYZPZIMCQHFM-GAROZEBRSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	462.175856	201.7
[M+Na]+	484.157798	204.0
[M-H]-	460.161304	202.8
[M+NH4]+	479.202403	209.8
[M+K]+	500.131738	203.3
[M+H-H2O]+	444.165840	193.9
[M+HCOO]-	506.166781	199.3
[M+CH3COO]-	520.182431	206.3
[M+Na-2H]-	482.143246	201.3
[M]+	461.16803142	200.4
[M]-	461.16912858	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.175856

201.7

[M+Na]+

484.157798

204.0

[M-H]-

460.161304

202.8

[M+NH4]+

479.202403

209.8

[M+K]+

500.131738

203.3

[M+H-H2O]+

444.165840

193.9

[M+HCOO]-

506.166781

199.3

[M+CH3COO]-

520.182431

206.3

[M+Na-2H]-

482.143246

201.3

[M]+

461.16803142

200.4

[M]-

461.16912858

200.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Norcodeine o-beta-d-glucuronid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe