CID 129906009

Marrubiastrol

Structural Information

Molecular Formula
C20H26O5
SMILES
C[C@@H]1CC[C@]23COC(=O)C2=CCCC3[C@@]1(C)C[C@H](C4=CC(=O)OC4)O
InChI
InChI=1S/C20H26O5/c1-12-6-7-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)9-15(21)13-8-17(22)24-10-13/h4,8,12,15-16,21H,3,5-7,9-11H2,1-2H3/t12-,15-,16?,19+,20+/m1/s1
InChIKey
SEWAMCRXYDZJCV-TXYRKLDESA-N
Compound name
(7S,8R,10aR)-7-[(2R)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.178 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18528 180.3
[M+Na]+ 369.16722 185.7
[M-H]- 345.17072 188.5
[M+NH4]+ 364.21182 199.1
[M+K]+ 385.14116 184.1
[M+H-H2O]+ 329.17526 176.0
[M+HCOO]- 391.17620 192.0
[M+CH3COO]- 405.19185 209.4
[M+Na-2H]- 367.15267 179.6
[M]+ 346.17745 178.9
[M]- 346.17855 178.9
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.