CID 6436805

Sarcophine

Structural Information

Molecular Formula
C20H28O3
SMILES
C/C/1=C\CC[C@]2([C@@H](O2)CC/C(=C/[C@H]3C(=C(C(=O)O3)C)CC1)/C)C
InChI
InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20-/m0/s1
InChIKey
CGAKBBMRMLAYMY-BUHUPKIQSA-N
Compound name
(1S,2E,6S,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

25
Patents

316.20386 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 168.8
[M+Na]+ 339.19308 182.3
[M+NH4]+ 334.23768 178.5
[M+K]+ 355.16702 177.2
[M-H]- 315.19658 181.5
[M+Na-2H]- 337.17853 175.2
[M]+ 316.20331 175.5
[M]- 316.20441 175.5
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