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 184.0
[M+Na]+ 419.14986 192.0
[M-H]- 395.15336 191.9
[M+NH4]+ 414.19446 198.2
[M+K]+ 435.12380 192.6
[M+H-H2O]+ 379.15790 181.5
[M+HCOO]- 441.15884 189.3
[M+CH3COO]- 455.17449 221.9
[M+Na-2H]- 417.13531 186.2
[M]+ 396.16009 193.8
[M]- 396.16119 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.