CID 44584048

Isopersin

Structural Information

Molecular Formula
C23H40O4
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(CO)OC(=O)C
InChI
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
InChIKey
ZAIRPZJGPNIHRZ-NQLNTKRDSA-N
Compound name
[(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

380.29266 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.29994 203.7
[M+Na]+ 403.28188 204.1
[M-H]- 379.28538 199.7
[M+NH4]+ 398.32648 204.9
[M+K]+ 419.25582 199.5
[M+H-H2O]+ 363.28992 196.4
[M+HCOO]- 425.29086 211.2
[M+CH3COO]- 439.30651 220.2
[M+Na-2H]- 401.26733 197.7
[M]+ 380.29211 210.3
[M]- 380.29321 210.3
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