CID 14608889

Leiocarpin

Structural Information

Molecular Formula
C21H18O5
SMILES
CC1(C=CC2=C(O1)C=CC3=C2OCC4C3OC5=CC6=C(C=C45)OCO6)C
InChI
InChI=1S/C21H18O5/c1-21(2)6-5-11-15(26-21)4-3-12-19(11)22-9-14-13-7-17-18(24-10-23-17)8-16(13)25-20(12)14/h3-8,14,20H,9-10H2,1-2H3
InChIKey
PAAJONLTKBLVPE-UHFFFAOYSA-N
Compound name
7,7-dimethyl-6,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.017,21]tetracosa-2(11),3,5(10),8,15,17(21),22-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

350.11542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12270 175.0
[M+Na]+ 373.10464 185.6
[M-H]- 349.10814 186.4
[M+NH4]+ 368.14924 191.8
[M+K]+ 389.07858 186.0
[M+H-H2O]+ 333.11268 170.3
[M+HCOO]- 395.11362 185.6
[M+CH3COO]- 409.12927 187.1
[M+Na-2H]- 371.09009 180.2
[M]+ 350.11487 180.6
[M]- 350.11597 180.6
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