CID 6475215

Methyl (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-pentaenoate

Structural Information

Molecular Formula
C38H54O9
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)OC)/C)OC(=O)C)/C)/C=C/C1C(C=CC(=O)O1)C
InChI
InChI=1S/C38H54O9/c1-11-32(16-17-34-27(5)15-18-35(41)47-34)20-24(2)13-12-14-25(3)21-33(23-45-30(8)39)37(43)29(7)38(46-31(9)40)28(6)19-26(4)22-36(42)44-10/h12,14-18,20-22,24,27-29,33-34,38H,11,13,19,23H2,1-10H3/b14-12+,17-16+,25-21+,26-22+,32-20-
InChIKey
LXZCMNFXRMQNCP-NCWIQZPGSA-N
Compound name
methyl (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-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.3768 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.38408 246.6
[M+Na]+ 677.36602 262.1
[M-H]- 653.36952 257.5
[M+NH4]+ 672.41062 272.1
[M+K]+ 693.33996 263.0
[M+H-H2O]+ 637.37406 257.3
[M+HCOO]- 699.37500 244.8
[M+CH3COO]- 713.39065 274.7
[M+Na-2H]- 675.35147 240.9
[M]+ 654.37625 250.5
[M]- 654.37735 250.5
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.