CID 6475210

(2e,10e,12e,16z,18e)-6-(acetyloxy)-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-3,6-dihydro-2h-pyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid

Structural Information

Molecular Formula
C35H50O7
SMILES
CC/C(=C/C(C)C/C=C/C(=C/C(C)C(=O)C(C)C(C(C)C/C(=C/C(=O)O)/C)OC(=O)C)/C)/C=C/C1C(C=CC(=O)O1)C
InChI
InChI=1S/C35H50O7/c1-10-30(15-16-31-25(5)14-17-33(39)42-31)20-23(3)13-11-12-22(2)18-26(6)34(40)28(8)35(41-29(9)36)27(7)19-24(4)21-32(37)38/h11-12,14-18,20-21,23,25-28,31,35H,10,13,19H2,1-9H3,(H,37,38)/b12-11+,16-15+,22-18+,24-21+,30-20-
InChIKey
KDPBGHFBBFCOOQ-XPPHNAAZSA-N
Compound name
(2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.35565 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.36293 228.0
[M+Na]+ 605.34487 243.0
[M-H]- 581.34837 236.2
[M+NH4]+ 600.38947 248.0
[M+K]+ 621.31881 243.1
[M+H-H2O]+ 565.35291 237.1
[M+HCOO]- 627.35385 227.5
[M+CH3COO]- 641.36950 261.8
[M+Na-2H]- 603.33032 222.8
[M]+ 582.35510 229.6
[M]- 582.35620 229.6
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.