CID 75144796

Cinncassiol c

Structural Information

Molecular Formula
C20H28O7
SMILES
CC1CCC2(C3(CC4(C(C(=CC3=O)C(C)CO)(C(=O)C2(C1O)O4)C)O)C)O
InChI
InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3
InChIKey
BKRBOORGXGTRIL-UHFFFAOYSA-N
Compound name
2,6,9-trihydroxy-11-(1-hydroxypropan-2-yl)-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.17,10.02,7]pentadec-11-ene-13,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

380.1835 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19078 185.0
[M+Na]+ 403.17272 192.8
[M-H]- 379.17622 185.1
[M+NH4]+ 398.21732 207.2
[M+K]+ 419.14666 190.1
[M+H-H2O]+ 363.18076 182.7
[M+HCOO]- 425.18170 188.4
[M+CH3COO]- 439.19735 215.3
[M+Na-2H]- 401.15817 190.5
[M]+ 380.18295 185.1
[M]- 380.18405 185.1
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