CID 131751095

Eremopetasitenin b2

Structural Information

Molecular Formula
C24H32O7S
SMILES
C/C=C(\C)/C(=O)OC1C2(C(C(CCC2CC34C1(O3)C(C(=O)O4)C)OC(=O)/C=C\SC)C)C
InChI
InChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+
InChIKey
DDMWYCBISCBTIJ-PCGFSOLGSA-N
Compound name
[3,4,13-trimethyl-5-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecan-2-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.1869 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.19418 207.6
[M+Na]+ 487.17612 215.3
[M+NH4]+ 482.22072 216.9
[M+K]+ 503.15006 208.1
[M-H]- 463.17962 216.5
[M+Na-2H]- 485.16157 210.9
[M]+ 464.18635 213.1
[M]- 464.18745 213.1
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.