CID 11132454

55658-71-4

Structural Information

Molecular Formula
C23H32O4
SMILES
CCCCCC1=CC(=C(C(=C1C(=O)OC)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
InChI
InChI=1S/C23H32O4/c1-6-7-8-9-16-13-19(24)21(22(25)20(16)23(26)27-5)18-12-15(4)10-11-17(18)14(2)3/h12-13,17-18,24-25H,2,6-11H2,1,3-5H3/t17-,18+/m0/s1
InChIKey
GSBCCWIIKCFQKI-ZWKOTPCHSA-N
Compound name
methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

24
Patents

372.23007 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 191.7
[M+Na]+ 395.21929 196.7
[M-H]- 371.22279 195.3
[M+NH4]+ 390.26389 203.2
[M+K]+ 411.19323 192.2
[M+H-H2O]+ 355.22733 184.4
[M+HCOO]- 417.22827 206.2
[M+CH3COO]- 431.24392 219.9
[M+Na-2H]- 393.20474 185.8
[M]+ 372.22952 192.9
[M]- 372.23062 192.9
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.