CID 495021

Mamanuthaquinone

Structural Information

Molecular Formula
C22H30O4
SMILES
CC1CC=C2C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2(C)C
InChI
InChI=1S/C22H30O4/c1-13-8-9-15-16(7-6-10-21(15,2)3)22(13,4)12-14-19(24)17(23)11-18(26-5)20(14)25/h9,11,13,16,24H,6-8,10,12H2,1-5H3
InChIKey
YXMANDRSLJYXOW-UHFFFAOYSA-N
Compound name
2-hydroxy-5-methoxy-3-[(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

358.21442 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 183.5
[M+Na]+ 381.20364 191.2
[M-H]- 357.20714 189.6
[M+NH4]+ 376.24824 201.4
[M+K]+ 397.17758 187.2
[M+H-H2O]+ 341.21168 177.1
[M+HCOO]- 403.21262 197.1
[M+CH3COO]- 417.22827 217.5
[M+Na-2H]- 379.18909 183.4
[M]+ 358.21387 183.1
[M]- 358.21497 183.1
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

patents stripe