CID 54724553

Oleficin

Structural Information

Molecular Formula
C34H47NO9
SMILES
C[C@@H]1[C@H]([C@H](C[C@H](O1)OC(C(C)C)C(C)/C=C(\C)/C=C/C=C/C=C/C=C/C=C/C(=C/2\C(=O)C(N(C2=O)C)CCC(=O)O)/O)O)O
InChI
InChI=1S/C34H47NO9/c1-21(2)33(44-29-20-27(37)31(40)24(5)43-29)23(4)19-22(3)15-13-11-9-7-8-10-12-14-16-26(36)30-32(41)25(17-18-28(38)39)35(6)34(30)42/h7-16,19,21,23-25,27,29,31,33,36-37,40H,17-18,20H2,1-6H3,(H,38,39)/b8-7+,11-9+,12-10+,15-13+,16-14+,22-19+,30-26-/t23?,24-,25?,27+,29-,31-,33?/m1/s1
InChIKey
UZDYIIINJYOXLQ-MKKOTRJMSA-N
Compound name
3-[(4Z)-4-[(2E,4E,6E,8E,10E,12E)-15-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-12,14,16-trimethylheptadeca-2,4,6,8,10,12-hexaenylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

613.3251 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.33238 247.4
[M+Na]+ 636.31432 246.9
[M-H]- 612.31782 240.3
[M+NH4]+ 631.35892 243.8
[M+K]+ 652.28826 240.1
[M+H-H2O]+ 596.32236 241.4
[M+HCOO]- 658.32330 247.4
[M+CH3COO]- 672.33895 259.9
[M+Na-2H]- 634.29977 229.1
[M]+ 613.32455 231.7
[M]- 613.32565 231.7
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

patents stripe