CID 75144798

Cinncassiol d2

Structural Information

Molecular Formula
C20H32O6
SMILES
CC(CO)C1CC2C3(CC4(C1(C2(C(O4)C5C3(CCC5(C)O)O)O)C)O)C
InChI
InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3
InChIKey
SHKTYUCWKCFSRV-UHFFFAOYSA-N
Compound name
11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-3,6,9,14-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

368.21988 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 175.5
[M+Na]+ 391.20910 177.6
[M+NH4]+ 386.25370 189.5
[M+K]+ 407.18304 171.0
[M-H]- 367.21260 172.8
[M+Na-2H]- 389.19455 175.7
[M]+ 368.21933 175.4
[M]- 368.22043 175.4
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