CID 21348143

Morellin

Structural Information

Molecular Formula
C33H36O7
SMILES
CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(/C)\C=O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-
InChIKey
COQAPWLZSHQTKA-ZDLGFXPLSA-N
Compound name
(Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

544.2461 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.25338 224.9
[M+Na]+ 567.23532 234.1
[M+NH4]+ 562.27992 236.1
[M+K]+ 583.20926 222.9
[M-H]- 543.23882 227.0
[M+Na-2H]- 565.22077 221.0
[M]+ 544.24555 227.4
[M]- 544.24665 227.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.