PubChemLite - Acetyl-binankadsurin a (C24H28O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)O)OC)OC

InChI

InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)22(28-5)20(26)18(14)19-15(21(12(11)2)32-13(3)25)9-17-23(24(19)29-6)31-10-30-17/h8-9,11-12,21,26H,7,10H2,1-6H3/t11-,12-,21-/m1/s1

InChIKey

FQRABLUDNBDAFZ-JWCBKOKGSA-N

Compound name

[(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate

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]+	445.18568	200.4
[M+Na]+	467.16762	205.6
[M-H]-	443.17112	203.5
[M+NH4]+	462.21222	205.4
[M+K]+	483.14156	206.2
[M+H-H2O]+	427.17566	195.9
[M+HCOO]-	489.17660	205.3
[M+CH3COO]-	503.19225	244.8
[M+Na-2H]-	465.15307	195.7
[M]+	444.17785	204.3
[M]-	444.17895	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.18568

200.4

[M+Na]+

467.16762

205.6

[M-H]-

443.17112

203.5

[M+NH4]+

462.21222

205.4

[M+K]+

483.14156

206.2

[M+H-H2O]+

427.17566

195.9

[M+HCOO]-

489.17660

205.3

[M+CH3COO]-

503.19225

244.8

[M+Na-2H]-

465.15307

195.7

[M]+

444.17785

204.3

[M]-

444.17895

204.3

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

Acetyl-binankadsurin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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