PubChemLite - Azaspiracid 2 (C48H73NO12)

Structural Information

Molecular Formula

SMILES

CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC(=CC(O9)/C=C/CCC(=O)O)C)C)O)O)C)C

InChI

InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)/b11-9+

InChIKey

FWMJPUBOGPIFOU-PKNBQFBNSA-N

Compound name

None

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]+	856.52058	273.0
[M+Na]+	878.50252	269.5
[M-H]-	854.50602	271.1
[M+NH4]+	873.54712	273.5
[M+K]+	894.47646	278.5
[M+H-H2O]+	838.51056	272.8
[M+HCOO]-	900.51150	274.5
[M+CH3COO]-	914.52715	277.3
[M+Na-2H]-	876.48797	290.4
[M]+	855.51275	280.5
[M]-	855.51385	280.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

856.52058

273.0

[M+Na]+

878.50252

269.5

[M-H]-

854.50602

271.1

[M+NH4]+

873.54712

273.5

[M+K]+

894.47646

278.5

[M+H-H2O]+

838.51056

272.8

[M+HCOO]-

900.51150

274.5

[M+CH3COO]-

914.52715

277.3

[M+Na-2H]-

876.48797

290.4

[M]+

855.51275

280.5

[M]-

855.51385

280.5

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

Azaspiracid 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe