CID 454461

Macrocarpal e

Structural Information

Molecular Formula
C28H40O6
SMILES
CC1CCC(C2(C1=CC(CC2)C(C)(C)O)C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O
InChI
InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3
InChIKey
XJNGQIYBMXBCRU-UHFFFAOYSA-N
Compound name
2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

472.2825 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.28978 214.5
[M+Na]+ 495.27172 218.0
[M-H]- 471.27522 215.6
[M+NH4]+ 490.31632 223.3
[M+K]+ 511.24566 214.3
[M+H-H2O]+ 455.27976 208.8
[M+HCOO]- 517.28070 219.4
[M+CH3COO]- 531.29635 237.3
[M+Na-2H]- 493.25717 208.9
[M]+ 472.28195 213.6
[M]- 472.28305 213.6
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.