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 323.1
[M+Na]+ 1079.7005 319.8
[M-H]- 1055.7040 322.0
[M+NH4]+ 1074.7451 323.3
[M+K]+ 1095.6745 319.3
[M+H-H2O]+ 1039.7086 317.8
[M+HCOO]- 1101.7095 323.3
[M+CH3COO]- 1115.7252 325.2
[M+Na-2H]- 1077.6860 349.9
[M]+ 1056.7108 335.0
[M]- 1056.7118 335.0
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.