PubChemLite - (-)-fusicoplagin a (C24H38O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2C[C@@H](C(=C)[C@@H]2C[C@]3(CC[C@]([C@@H]3[C@H]([C@H]1OC(=O)C)O)(C(C)C)O)COC(=O)C)O

InChI

InChI=1S/C24H38O7/c1-12(2)24(29)8-7-23(11-30-15(5)25)10-18-13(3)19(27)9-17(18)14(4)21(31-16(6)26)20(28)22(23)24/h12,14,17-22,27-29H,3,7-11H2,1-2,4-6H3/t14-,17+,18+,19+,20+,21+,22-,23-,24-/m1/s1

InChIKey

AMBIXBPMZZPLEH-RITQMIIASA-N

Compound name

[(1S,3R,5S,7R,8R,9S,10R,11S,12R)-9-acetyloxy-5,10,12-trihydroxy-8-methyl-4-methylidene-12-propan-2-yl-1-tricyclo[9.3.0.03,7]tetradecanyl]methyl 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]+	439.26903	213.2
[M+Na]+	461.25097	216.6
[M-H]-	437.25447	213.3
[M+NH4]+	456.29557	220.6
[M+K]+	477.22491	215.5
[M+H-H2O]+	421.25901	210.7
[M+HCOO]-	483.25995	215.1
[M+CH3COO]-	497.27560	241.4
[M+Na-2H]-	459.23642	204.4
[M]+	438.26120	212.1
[M]-	438.26230	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.26903

213.2

[M+Na]+

461.25097

216.6

[M-H]-

437.25447

213.3

[M+NH4]+

456.29557

220.6

[M+K]+

477.22491

215.5

[M+H-H2O]+

421.25901

210.7

[M+HCOO]-

483.25995

215.1

[M+CH3COO]-

497.27560

241.4

[M+Na-2H]-

459.23642

204.4

[M]+

438.26120

212.1

[M]-

438.26230

212.1

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

(-)-fusicoplagin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe