PubChemLite - Petalostemumol dimethylether (C32H40O7)

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)O)OC)C

InChI

InChI=1S/C32H40O7/c1-17(2)9-12-20-15-25(38-8)28(34)22(14-11-19(5)6)26(20)32-30(36)29(35)27-23(33)16-24(37-7)21(31(27)39-32)13-10-18(3)4/h9-11,15-16,30,32-34,36H,12-14H2,1-8H3/t30-,32+/m0/s1

InChIKey

JJESTABXHZLPPK-XDFJSJKPSA-N

Compound name

(2R,3R)-3,5-dihydroxy-2-[3-hydroxy-4-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-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]+	537.28468	234.0
[M+Na]+	559.26662	238.8
[M-H]-	535.27012	237.8
[M+NH4]+	554.31122	237.9
[M+K]+	575.24056	235.1
[M+H-H2O]+	519.27466	225.6
[M+HCOO]-	581.27560	242.1
[M+CH3COO]-	595.29125	253.5
[M+Na-2H]-	557.25207	223.9
[M]+	536.27685	239.6
[M]-	536.27795	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.28468

234.0

[M+Na]+

559.26662

238.8

[M-H]-

535.27012

237.8

[M+NH4]+

554.31122

237.9

[M+K]+

575.24056

235.1

[M+H-H2O]+

519.27466

225.6

[M+HCOO]-

581.27560

242.1

[M+CH3COO]-

595.29125

253.5

[M+Na-2H]-

557.25207

223.9

[M]+

536.27685

239.6

[M]-

536.27795

239.6

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

Petalostemumol dimethylether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe