PubChemLite - Austalide h (C26H36O8)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C(C(C4C3)(C)CCC(=O)OC)C(C)(C)O)O)C)OC

InChI

InChI=1S/C26H36O8/c1-13-15-12-33-23(29)19(15)21(32-7)14-10-17-25(4,9-8-18(28)31-6)22(24(2,3)30)16(27)11-26(17,5)34-20(13)14/h16-17,22,27,30H,8-12H2,1-7H3

InChIKey

LQLBJBHPDHBGLH-UHFFFAOYSA-N

Compound name

methyl 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate

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]+	477.24831	211.2
[M+Na]+	499.23025	217.7
[M-H]-	475.23375	215.2
[M+NH4]+	494.27485	224.5
[M+K]+	515.20419	217.7
[M+H-H2O]+	459.23829	207.3
[M+HCOO]-	521.23923	216.1
[M+CH3COO]-	535.25488	238.9
[M+Na-2H]-	497.21570	212.6
[M]+	476.24048	217.7
[M]-	476.24158	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.24831

211.2

[M+Na]+

499.23025

217.7

[M-H]-

475.23375

215.2

[M+NH4]+

494.27485

224.5

[M+K]+

515.20419

217.7

[M+H-H2O]+

459.23829

207.3

[M+HCOO]-

521.23923

216.1

[M+CH3COO]-

535.25488

238.9

[M+Na-2H]-

497.21570

212.6

[M]+

476.24048

217.7

[M]-

476.24158

217.7

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

Austalide h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe