CID 131751094

Eremopetasitenin a2

Structural Information

Molecular Formula
C20H28O6S
SMILES
CC1C(CCC2C1(C(C34C(C(=O)OC3(C2)O4)C)OC)C)OC(=O)/C=C/SC
InChI
InChI=1S/C20H28O6S/c1-11-14(24-15(21)8-9-27-5)7-6-13-10-19-20(26-19,12(2)16(22)25-19)17(23-4)18(11,13)3/h8-9,11-14,17H,6-7,10H2,1-5H3/b9-8+
InChIKey
ULNGGZOBSDELFB-CMDGGOBGSA-N
Compound name
(2-methoxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecan-5-yl) (E)-3-methylsulfanylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.16064 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.167916 184.0
[M+Na]+ 419.149858 192.0
[M-H]- 395.153364 191.9
[M+NH4]+ 414.194463 198.2
[M+K]+ 435.123798 192.6
[M+H-H2O]+ 379.157900 181.5
[M+HCOO]- 441.158841 189.3
[M+CH3COO]- 455.174491 221.9
[M+Na-2H]- 417.135306 186.2
[M]+ 396.16009142 193.8
[M]- 396.16118858 193.8
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.