PubChemLite - Morellinol (C33H38O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(/C)\CO)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C33H38O7/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/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10-

InChIKey

UWZMGTSPGQXAAP-ZDLGFXPLSA-N

Compound name

12-hydroxy-19-[(Z)-4-hydroxy-3-methylbut-2-enyl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	547.26908	222.8
[M+Na]+	569.25102	228.2
[M-H]-	545.25452	223.9
[M+NH4]+	564.29562	238.0
[M+K]+	585.22496	225.7
[M+H-H2O]+	529.25906	212.7
[M+HCOO]-	591.26000	217.6
[M+CH3COO]-	605.27565	227.2
[M+Na-2H]-	567.23647	224.6
[M]+	546.26125	230.1
[M]-	546.26235	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.26908

222.8

[M+Na]+

569.25102

228.2

[M-H]-

545.25452

223.9

[M+NH4]+

564.29562

238.0

[M+K]+

585.22496

225.7

[M+H-H2O]+

529.25906

212.7

[M+HCOO]-

591.26000

217.6

[M+CH3COO]-

605.27565

227.2

[M+Na-2H]-

567.23647

224.6

[M]+

546.26125

230.1

[M]-

546.26235

230.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Morellinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe