CID 14807364

144372-45-2

Structural Information

Molecular Formula
C28H40O6
SMILES
CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3(C)O)C
InChI
InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3
InChIKey
IBLPTYJTKWQCDX-UHFFFAOYSA-N
Compound name
2,4,6-trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

79
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 199.4
[M+Na]+ 495.27172 205.8
[M-H]- 471.27522 204.0
[M+NH4]+ 490.31632 210.0
[M+K]+ 511.24566 204.6
[M+H-H2O]+ 455.27976 198.8
[M+HCOO]- 517.28070 205.2
[M+CH3COO]- 531.29635 236.0
[M+Na-2H]- 493.25717 195.6
[M]+ 472.28195 202.3
[M]- 472.28305 202.3
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.