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]+ 397.16792 192.0
[M+Na]+ 419.14986 201.6
[M+NH4]+ 414.19446 203.3
[M+K]+ 435.12380 193.3
[M-H]- 395.15336 202.5
[M+Na-2H]- 417.13531 197.0
[M]+ 396.16009 198.4
[M]- 396.16119 198.4
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.