CID 500133

Rosmanol-9-ethylethe

Structural Information

Molecular Formula
C22H30O5
SMILES
CCOC1C2C3C(CCCC3(C4=C(C(=C(C=C14)C(C)C)O)O)C(=O)O2)(C)C
InChI
InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3
InChIKey
HEUIVINVBVPWCU-UHFFFAOYSA-N
Compound name
8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

374.20932 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.21660 188.1
[M+Na]+ 397.19854 195.6
[M-H]- 373.20204 192.3
[M+NH4]+ 392.24314 206.8
[M+K]+ 413.17248 192.5
[M+H-H2O]+ 357.20658 183.0
[M+HCOO]- 419.20752 197.3
[M+CH3COO]- 433.22317 219.9
[M+Na-2H]- 395.18399 187.9
[M]+ 374.20877 189.9
[M]- 374.20987 189.9
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