PubChemLite - Besigomsin (C23H28O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@]1(C)O)OC)OC)OC)OC)OCO3

InChI

InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1

InChIKey

ZWRRJEICIPUPHZ-MYODQAERSA-N

Compound name

(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

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]+	417.19078	200.5
[M+Na]+	439.17272	206.2
[M-H]-	415.17622	203.5
[M+NH4]+	434.21732	206.9
[M+K]+	455.14666	206.4
[M+H-H2O]+	399.18076	195.9
[M+HCOO]-	461.18170	205.7
[M+CH3COO]-	475.19735	241.8
[M+Na-2H]-	437.15817	196.8
[M]+	416.18295	204.1
[M]-	416.18405	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.19078

200.5

[M+Na]+

439.17272

206.2

[M-H]-

415.17622

203.5

[M+NH4]+

434.21732

206.9

[M+K]+

455.14666

206.4

[M+H-H2O]+

399.18076

195.9

[M+HCOO]-

461.18170

205.7

[M+CH3COO]-

475.19735

241.8

[M+Na-2H]-

437.15817

196.8

[M]+

416.18295

204.1

[M]-

416.18405

204.1

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

Besigomsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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