Longipedunin b (C25H30O8)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)O)OC)OC)C)C

InChI

InChI=1S/C25H30O8/c1-7-18(26)33-22-13(3)12(2)8-14-9-16(28-4)23(29-5)21(27)19(14)20-15(22)10-17-24(25(20)30-6)32-11-31-17/h9-10,12-13,22,27H,7-8,11H2,1-6H3/t12-,13-,22-/m1/s1

InChIKey

DFSWEHCESAAJRE-GIYNXVAASA-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] 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]+	459.201336	202.8
[M+Na]+	481.183278	207.8
[M-H]-	457.186784	205.7
[M+NH4]+	476.227883	207.5
[M+K]+	497.157218	208.2
[M+H-H2O]+	441.191320	198.2
[M+HCOO]-	503.192261	207.4
[M+CH3COO]-	517.207911	246.0
[M+Na-2H]-	479.168726	197.8
[M]+	458.19351142	206.7
[M]-	458.19460858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.201336

202.8

[M+Na]+

481.183278

207.8

[M-H]-

457.186784

205.7

[M+NH4]+

476.227883

207.5

[M+K]+

497.157218

208.2

[M+H-H2O]+

441.191320

198.2

[M+HCOO]-

503.192261

207.4

[M+CH3COO]-

517.207911

246.0

[M+Na-2H]-

479.168726

197.8

[M]+

458.19351142

206.7

[M]-

458.19460858

206.7

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

Longipedunin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe