88480-40-4 (C24H31NO9)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

InChI

InChI=1S/C24H31NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3,5,11-12,14,16-18,20-21,23,26-28H,4,6-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1

InChIKey

WBVBRJPPWYRNPU-HSCJLHHPSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-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]+	478.207176	207.8
[M+Na]+	500.189118	209.8
[M-H]-	476.192624	209.7
[M+NH4]+	495.233723	216.0
[M+K]+	516.163058	209.7
[M+H-H2O]+	460.197160	199.9
[M+HCOO]-	522.198101	204.9
[M+CH3COO]-	536.213751	212.2
[M+Na-2H]-	498.174566	205.6
[M]+	477.19935142	207.2
[M]-	477.20044858	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.207176

207.8

[M+Na]+

500.189118

209.8

[M-H]-

476.192624

209.7

[M+NH4]+

495.233723

216.0

[M+K]+

516.163058

209.7

[M+H-H2O]+

460.197160

199.9

[M+HCOO]-

522.198101

204.9

[M+CH3COO]-

536.213751

212.2

[M+Na-2H]-

498.174566

205.6

[M]+

477.19935142

207.2

[M]-

477.20044858

207.2

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

88480-40-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe