PubChemLite - Mr 2096-cl (C21H25NO5)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](OC1)CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O

InChI

InChI=1S/C21H25NO5/c23-14-4-3-12-10-16-21(25)6-5-15(24)19-20(21,17(12)18(14)27-19)7-8-22(16)11-13-2-1-9-26-13/h3-4,13,16,19,23,25H,1-2,5-11H2/t13-,16-,19+,20+,21-/m1/s1

InChIKey

JZVPTJLHOJSOLQ-JAYNPZNESA-N

Compound name

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[[(2R)-oxolan-2-yl]methyl]-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]+	372.18056	181.4
[M+Na]+	394.16250	186.4
[M-H]-	370.16600	186.4
[M+NH4]+	389.20710	199.2
[M+K]+	410.13644	183.0
[M+H-H2O]+	354.17054	173.9
[M+HCOO]-	416.17148	186.1
[M+CH3COO]-	430.18713	189.5
[M+Na-2H]-	392.14795	182.2
[M]+	371.17273	178.8
[M]-	371.17383	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.18056

181.4

[M+Na]+

394.16250

186.4

[M-H]-

370.16600

186.4

[M+NH4]+

389.20710

199.2

[M+K]+

410.13644

183.0

[M+H-H2O]+

354.17054

173.9

[M+HCOO]-

416.17148

186.1

[M+CH3COO]-

430.18713

189.5

[M+Na-2H]-

392.14795

182.2

[M]+

371.17273

178.8

[M]-

371.17383

178.8

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

Mr 2096-cl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe