CID 6442341

35s-methylokadaic acid 7-hexadecanoate

Structural Information

Molecular Formula
C61H100O14
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CCC(OC12C=C(CC(O2)C(C)/C=C/C3CCC4(O3)CCC5C(O4)C(C(=C)C(O5)C(CC(C)C6C(CCC7(O6)C(CCCO7)C)C)O)O)C)CC(C)(C(=O)O)O
InChI
InChI=1S/C61H100O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-52(63)70-51-28-27-47(39-58(8,67)57(65)66)72-61(51)38-40(2)36-50(73-61)41(3)25-26-46-30-32-59(71-46)33-31-49-56(74-59)53(64)45(7)55(69-49)48(62)37-43(5)54-42(4)29-34-60(75-54)44(6)23-22-35-68-60/h25-26,38,41-44,46-51,53-56,62,64,67H,7,9-24,27-37,39H2,1-6,8H3,(H,65,66)/b26-25+
InChIKey
KZFKUHIFDVFMKF-OCEACIFDSA-N
Compound name
3-[2-[(E)-4-[2-[3-(3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-1-hydroxybutyl]-4-hydroxy-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hexadecanoyloxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1056.7113 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.7186 323.5
[M+Na]+ 1079.7005 321.1
[M+NH4]+ 1074.7451 322.1
[M+K]+ 1095.6745 327.0
[M-H]- 1055.7040 316.8
[M+Na-2H]- 1077.6860 339.8
[M]+ 1056.7108 321.3
[M]- 1056.7118 321.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.