CID 67448541

1257228-26-4

Structural Information

Molecular Formula
C22H34O5
SMILES
CCCCCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OCCCCC
InChI
InChI=1S/C22H34O5/c1-3-5-7-8-9-10-12-19(24)22-17(14-18(23)16-20(22)25)15-21(26)27-13-11-6-4-2/h14,16,23,25H,3-13,15H2,1-2H3
InChIKey
FCKDHZVFIMRCNM-UHFFFAOYSA-N
Compound name
pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

378.24063 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24791 195.8
[M+Na]+ 401.22985 199.1
[M-H]- 377.23335 195.2
[M+NH4]+ 396.27445 206.6
[M+K]+ 417.20379 195.2
[M+H-H2O]+ 361.23789 188.2
[M+HCOO]- 423.23883 212.3
[M+CH3COO]- 437.25448 218.3
[M+Na-2H]- 399.21530 191.7
[M]+ 378.24008 202.2
[M]- 378.24118 202.2
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

patents stripe