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

30
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 168.0
[M+Na]+ 339.19308 177.8
[M-H]- 315.19658 174.4
[M+NH4]+ 334.23768 179.2
[M+K]+ 355.16702 178.0
[M+H-H2O]+ 299.20112 167.7
[M+HCOO]- 361.20206 182.5
[M+CH3COO]- 375.21771 179.0
[M+Na-2H]- 337.17853 170.0
[M]+ 316.20331 170.3
[M]- 316.20441 170.3
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.