PubChemLite - Melilotigenin (C30H46O5)

Structural Information

Molecular Formula

SMILES

CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5=O)(C)C(=O)O)C)C)C)(C)CO)O

InChI

InChI=1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)

InChIKey

MVTZJCYINFKILV-UHFFFAOYSA-N

Compound name

10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid

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]+	487.34181	216.9
[M+Na]+	509.32375	222.3
[M-H]-	485.32725	216.6
[M+NH4]+	504.36835	237.4
[M+K]+	525.29769	217.0
[M+H-H2O]+	469.33179	208.6
[M+HCOO]-	531.33273	213.1
[M+CH3COO]-	545.34838	238.7
[M+Na-2H]-	507.30920	217.3
[M]+	486.33398	210.7
[M]-	486.33508	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.34181

216.9

[M+Na]+

509.32375

222.3

[M-H]-

485.32725

216.6

[M+NH4]+

504.36835

237.4

[M+K]+

525.29769

217.0

[M+H-H2O]+

469.33179

208.6

[M+HCOO]-

531.33273

213.1

[M+CH3COO]-

545.34838

238.7

[M+Na-2H]-

507.30920

217.3

[M]+

486.33398

210.7

[M]-

486.33508

210.7

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

Melilotigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe