PubChemLite - Petalostemumol pentamethylether (C35H46O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=C(C(=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)OC)OC)OC)CC=C(C)C)OC)OC)C

InChI

InChI=1S/C35H46O7/c1-20(2)12-15-23-18-28(39-9)32(40-10)25(17-14-22(5)6)29(23)34-35(41-11)31(36)30-27(38-8)19-26(37-7)24(33(30)42-34)16-13-21(3)4/h12-14,18-19,34-35H,15-17H2,1-11H3/t34-,35+/m1/s1

InChIKey

QYVUESGJTYRNPW-GPOMZPHUSA-N

Compound name

(2R,3R)-2-[3,4-dimethoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trimethoxy-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]+	579.33162	245.5
[M+Na]+	601.31356	250.3
[M-H]-	577.31706	252.6
[M+NH4]+	596.35816	249.7
[M+K]+	617.28750	248.0
[M+H-H2O]+	561.32160	235.6
[M+HCOO]-	623.32254	257.1
[M+CH3COO]-	637.33819	267.6
[M+Na-2H]-	599.29901	235.3
[M]+	578.32379	257.2
[M]-	578.32489	257.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.33162

245.5

[M+Na]+

601.31356

250.3

[M-H]-

577.31706

252.6

[M+NH4]+

596.35816

249.7

[M+K]+

617.28750

248.0

[M+H-H2O]+

561.32160

235.6

[M+HCOO]-

623.32254

257.1

[M+CH3COO]-

637.33819

267.6

[M+Na-2H]-

599.29901

235.3

[M]+

578.32379

257.2

[M]-

578.32489

257.2

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

Petalostemumol pentamethylether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe