Mozambioside (C26H36O10)

Structural Information

Molecular Formula

SMILES

CC12CC(=O)C3=C(C1CCC45C2C(CC(C4)C(C5)(CO)O)OC6C(C(C(C(O6)CO)O)O)O)C=CO3

InChI

InChI=1S/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3

InChIKey

FNIBRRHOZLASGI-UHFFFAOYSA-N

Compound name

17-hydroxy-17-(hydroxymethyl)-12-methyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-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]+	509.23811	213.1
[M+Na]+	531.22005	216.6
[M-H]-	507.22355	214.3
[M+NH4]+	526.26465	226.2
[M+K]+	547.19399	214.5
[M+H-H2O]+	491.22809	209.8
[M+HCOO]-	553.22903	208.9
[M+CH3COO]-	567.24468	217.5
[M+Na-2H]-	529.20550	212.2
[M]+	508.23028	211.2
[M]-	508.23138	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.23811

213.1

[M+Na]+

531.22005

216.6

[M-H]-

507.22355

214.3

[M+NH4]+

526.26465

226.2

[M+K]+

547.19399

214.5

[M+H-H2O]+

491.22809

209.8

[M+HCOO]-

553.22903

208.9

[M+CH3COO]-

567.24468

217.5

[M+Na-2H]-

529.20550

212.2

[M]+

508.23028

211.2

[M]-

508.23138

211.2

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

Mozambioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe