PubChemLite - Petalostemumol trimethylether (C33H42O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=C(C(=C1[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3O)OC)CC=C(C)C)O)CC=C(C)C)OC)OC)C

InChI

InChI=1S/C33H42O7/c1-18(2)10-13-21-16-26(38-8)31(39-9)23(15-12-20(5)6)27(21)33-30(36)29(35)28-24(34)17-25(37-7)22(32(28)40-33)14-11-19(3)4/h10-12,16-17,30,33-34,36H,13-15H2,1-9H3/t30-,33+/m0/s1

InChIKey

DIHFZBKVRLYCFC-BZKUTMRRSA-N

Compound name

(2R,3R)-2-[3,4-dimethoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

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]+	551.30028	237.8
[M+Na]+	573.28222	242.6
[M-H]-	549.28572	242.7
[M+NH4]+	568.32682	241.8
[M+K]+	589.25616	239.4
[M+H-H2O]+	533.29026	228.9
[M+HCOO]-	595.29120	247.1
[M+CH3COO]-	609.30685	258.2
[M+Na-2H]-	571.26767	227.7
[M]+	550.29245	245.4
[M]-	550.29355	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.30028

237.8

[M+Na]+

573.28222

242.6

[M-H]-

549.28572

242.7

[M+NH4]+

568.32682

241.8

[M+K]+

589.25616

239.4

[M+H-H2O]+

533.29026

228.9

[M+HCOO]-

595.29120

247.1

[M+CH3COO]-

609.30685

258.2

[M+Na-2H]-

571.26767

227.7

[M]+

550.29245

245.4

[M]-

550.29355

245.4

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

Petalostemumol trimethylether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe