CID 13338925

Desmodin

Structural Information

Molecular Formula
C22H22O6
SMILES
CC1(C=CC2=C(C3=C(C=C2O1)OCC4C3OC5=CC(=C(C=C45)OC)O)OC)C
InChI
InChI=1S/C22H22O6/c1-22(2)6-5-11-16(28-22)9-18-19(20(11)25-4)21-13(10-26-18)12-7-17(24-3)14(23)8-15(12)27-21/h5-9,13,21,23H,10H2,1-4H3
InChIKey
CEAWIMABVSITMV-UHFFFAOYSA-N
Compound name
7,21-dimethoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,18,20-heptaen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

382.14163 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14891 188.0
[M+Na]+ 405.13085 198.4
[M-H]- 381.13435 196.4
[M+NH4]+ 400.17545 203.5
[M+K]+ 421.10479 197.8
[M+H-H2O]+ 365.13889 181.0
[M+HCOO]- 427.13983 199.6
[M+CH3COO]- 441.15548 199.1
[M+Na-2H]- 403.11630 193.1
[M]+ 382.14108 195.3
[M]- 382.14218 195.3
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