PubChemLite - Filixic acid bbb (C36H44O12)

Structural Information

Molecular Formula

SMILES

CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)CCC)(C)C)O)O

InChI

InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-46H,8-15H2,1-7H3

InChIKey

FRTCWDLFHSMTNW-UHFFFAOYSA-N

Compound name

2-butanoyl-4-[[3-butanoyl-5-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-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]+	669.29054	230.6
[M+Na]+	691.27248	239.6
[M-H]-	667.27598	232.6
[M+NH4]+	686.31708	234.5
[M+K]+	707.24642	222.7
[M+H-H2O]+	651.28052	217.1
[M+HCOO]-	713.28146	236.5
[M+CH3COO]-	727.29711	275.5
[M+Na-2H]-	689.25793	258.4
[M]+	668.28271	248.8
[M]-	668.28381	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.29054

230.6

[M+Na]+

691.27248

239.6

[M-H]-

667.27598

232.6

[M+NH4]+

686.31708

234.5

[M+K]+

707.24642

222.7

[M+H-H2O]+

651.28052

217.1

[M+HCOO]-

713.28146

236.5

[M+CH3COO]-

727.29711

275.5

[M+Na-2H]-

689.25793

258.4

[M]+

668.28271

248.8

[M]-

668.28381

248.8

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

Filixic acid bbb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe