Mr 1767 ms (C21H21NO5)

Structural Information

Molecular Formula

SMILES

C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6=COC=C6)[C@H](C1=O)OC5=C(C=C4)O)O

InChI

InChI=1S/C21H21NO5/c23-14-2-1-13-9-16-21(25)5-3-15(24)19-20(21,17(13)18(14)27-19)6-7-22(16)10-12-4-8-26-11-12/h1-2,4,8,11,16,19,23,25H,3,5-7,9-10H2/t16-,19+,20+,21-/m1/s1

InChIKey

JZHGDRXAGAFPQB-MBPVOVBZSA-N

Compound name

(4R,4aS,7aR,12bS)-3-(furan-3-ylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

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]+	368.149246	179.4
[M+Na]+	390.131188	186.4
[M-H]-	366.134694	185.4
[M+NH4]+	385.175793	197.5
[M+K]+	406.105128	182.9
[M+H-H2O]+	350.139230	171.8
[M+HCOO]-	412.140171	187.1
[M+CH3COO]-	426.155821	188.7
[M+Na-2H]-	388.116636	182.0
[M]+	367.14142142	179.7
[M]-	367.14251858	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.149246

179.4

[M+Na]+

390.131188

186.4

[M-H]-

366.134694

185.4

[M+NH4]+

385.175793

197.5

[M+K]+

406.105128

182.9

[M+H-H2O]+

350.139230

171.8

[M+HCOO]-

412.140171

187.1

[M+CH3COO]-

426.155821

188.7

[M+Na-2H]-

388.116636

182.0

[M]+

367.14142142

179.7

[M]-

367.14251858

179.7

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

Mr 1767 ms

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe