CID 14059499

Melilotigenin

Structural Information

Molecular Formula
C30H46O5
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

compound 2d structure
1
Annotation Hits

0
References

5
Patents

486.33453 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.