CID 16083084

Methyl (2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,2s,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoate

Structural Information

Molecular Formula
C31H42O4
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC)/C=C/C=C(\C)/C=C/[C@@]12[C@@](C[C@@H](O1)CC2(C)C)(C)O
InChI
InChI=1S/C31H42O4/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(32)34-8)15-11-16-25(3)19-20-31-29(5,6)21-27(35-31)22-30(31,7)33/h9-20,27,33H,21-22H2,1-8H3/b10-9+,15-11+,17-12+,20-19+,23-13+,24-14+,25-16+,26-18+/t27-,30-,31+/m0/s1
InChIKey
LTYWXDKNOZKXJR-UXMQVZHISA-N
Compound name
methyl (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,2S,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.30832 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.31560 223.3
[M+Na]+ 501.29754 225.9
[M-H]- 477.30104 222.9
[M+NH4]+ 496.34214 240.1
[M+K]+ 517.27148 218.8
[M+H-H2O]+ 461.30558 222.0
[M+HCOO]- 523.30652 232.1
[M+CH3COO]- 537.32217 234.6
[M+Na-2H]- 499.28299 215.4
[M]+ 478.30777 225.1
[M]- 478.30887 225.1
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.