CID 163019163

3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C46H64O8
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C)/C
InChI
InChI=1S/C46H64O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-37-36(6)38(48)28-29-45(37,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(49)46(9,10)54-44-43(52)42(51)41(50)39(30-47)53-44/h11-27,39-44,47,49-52H,28-30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t39-,40?,41-,42+,43-,44+/m1/s1
InChIKey
WIIAAEMYMGPGLU-DOBHEWIWSA-N
Compound name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.46014 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.46742 249.4
[M+Na]+ 767.44936 258.2
[M-H]- 743.45286 254.7
[M+NH4]+ 762.49396 257.2
[M+K]+ 783.42330 259.6
[M+H-H2O]+ 727.45740 249.1
[M+HCOO]- 789.45834 259.3
[M+CH3COO]- 803.47399 283.6
[M+Na-2H]- 765.43481 236.5
[M]+ 744.45959 246.0
[M]- 744.46069 246.0
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.