Marasmal (C15H20O6)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](C[C@@H]([C@@]23C1CC=C([C@@H]2[C@H](OC3=O)O)C=O)O)O)C

InChI

InChI=1S/C15H20O6/c1-14(2)8-4-3-7(6-16)11-12(19)21-13(20)15(8,11)10(18)5-9(14)17/h3,6,8-12,17-19H,4-5H2,1-2H3/t8?,9-,10+,11-,12+,15+/m1/s1

InChIKey

OLGMJXURWXVYKR-JAIRQZCISA-N

Compound name

(3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde

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]+	297.133256	163.1
[M+Na]+	319.115198	171.5
[M-H]-	295.118704	166.0
[M+NH4]+	314.159803	183.2
[M+K]+	335.089138	168.9
[M+H-H2O]+	279.123240	160.1
[M+HCOO]-	341.124181	174.7
[M+CH3COO]-	355.139831	197.4
[M+Na-2H]-	317.100646	165.7
[M]+	296.12543142	162.2
[M]-	296.12652858	162.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.133256

163.1

[M+Na]+

319.115198

171.5

[M-H]-

295.118704

166.0

[M+NH4]+

314.159803

183.2

[M+K]+

335.089138

168.9

[M+H-H2O]+

279.123240

160.1

[M+HCOO]-

341.124181

174.7

[M+CH3COO]-

355.139831

197.4

[M+Na-2H]-

317.100646

165.7

[M]+

296.12543142

162.2

[M]-

296.12652858

162.2

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

Marasmal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe