CID 6475213

(2e,10e,12e,16z,18e)-6-(acetyloxy)-9-[(acetyloxy)methyl]-17-ethyl-3,5,7,11,15-pentamethyl-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
C37H52O9
SMILES
CC/C(=C/C(C)C/C=C/C(=C/C(COC(=O)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/C37H52O9/c1-10-31(15-16-33-26(5)14-17-35(42)46-33)19-23(2)12-11-13-24(3)20-32(22-44-29(8)38)36(43)28(7)37(45-30(9)39)27(6)18-25(4)21-34(40)41/h11,13-17,19-21,23,26-28,32-33,37H,10,12,18,22H2,1-9H3,(H,40,41)/b13-11+,16-15+,24-20+,25-21+,31-19-
InChIKey
JWZLYYUVXPAUAV-AIYRGGLASA-N
Compound name
(2E,10E,12E,16Z,18E)-6-acetyloxy-9-(acetyloxymethyl)-17-ethyl-3,5,7,11,15-pentamethyl-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

640.36115 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.36843 240.3
[M+Na]+ 663.35037 254.9
[M-H]- 639.35387 251.0
[M+NH4]+ 658.39497 263.4
[M+K]+ 679.32431 255.6
[M+H-H2O]+ 623.35841 249.9
[M+HCOO]- 685.35935 237.2
[M+CH3COO]- 699.37500 270.8
[M+Na-2H]- 661.33582 234.4
[M]+ 640.36060 242.9
[M]- 640.36170 242.9
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.