Ns00116869 (C23H29NO9)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]3[C@H](CC4)O

InChI

InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22?,23-/m0/s1

InChIKey

KCPRJVDBLLJBMF-QMGRMYLDSA-N

Compound name

(2S,3S,4S,5R)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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]+	464.191506	204.1
[M+Na]+	486.173448	206.3
[M-H]-	462.176954	205.0
[M+NH4]+	481.218053	212.3
[M+K]+	502.147388	205.7
[M+H-H2O]+	446.181490	196.8
[M+HCOO]-	508.182431	200.1
[M+CH3COO]-	522.198081	208.4
[M+Na-2H]-	484.158896	202.1
[M]+	463.18368142	201.8
[M]-	463.18477858	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.191506

204.1

[M+Na]+

486.173448

206.3

[M-H]-

462.176954

205.0

[M+NH4]+

481.218053

212.3

[M+K]+

502.147388

205.7

[M+H-H2O]+

446.181490

196.8

[M+HCOO]-

508.182431

200.1

[M+CH3COO]-

522.198081

208.4

[M+Na-2H]-

484.158896

202.1

[M]+

463.18368142

201.8

[M]-

463.18477858

201.8

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

Ns00116869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe