CID 13845938

2-(4,8-dimethyl-3,7-nonadienyl)-2-methyl-2h-1-benzopyran-6-carboxylic acid, 9ci

Structural Information

Molecular Formula
C22H28O3
SMILES
CC(=CCC/C(=C/CCC1(C=CC2=C(O1)C=CC(=C2)C(=O)O)C)/C)C
InChI
InChI=1S/C22H28O3/c1-16(2)7-5-8-17(3)9-6-13-22(4)14-12-18-15-19(21(23)24)10-11-20(18)25-22/h7,9-12,14-15H,5-6,8,13H2,1-4H3,(H,23,24)/b17-9+
InChIKey
MSDAWPKHHPLFBC-RQZCQDPDSA-N
Compound name
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methylchromene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

340.20386 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.21114 185.7
[M+Na]+ 363.19308 190.5
[M-H]- 339.19658 188.4
[M+NH4]+ 358.23768 200.3
[M+K]+ 379.16702 186.8
[M+H-H2O]+ 323.20112 179.2
[M+HCOO]- 385.20206 200.1
[M+CH3COO]- 399.21771 212.5
[M+Na-2H]- 361.17853 185.8
[M]+ 340.20331 187.6
[M]- 340.20441 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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