PubChemLite - Petalostemumol tetramethylether (C34H44O7)

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)O)CC=C(C)C)OC)OC)C

InChI

InChI=1S/C34H44O7/c1-19(2)11-14-22-17-27(39-9)32(40-10)24(16-13-21(5)6)28(22)34-31(36)30(35)29-26(38-8)18-25(37-7)23(33(29)41-34)15-12-20(3)4/h11-13,17-18,31,34,36H,14-16H2,1-10H3/t31-,34+/m0/s1

InChIKey

KIDRHZIELMGIRW-AFPLUKJUSA-N

Compound name

(2R,3R)-2-[3,4-dimethoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3-hydroxy-5,7-dimethoxy-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]+	565.31598	241.7
[M+Na]+	587.29792	246.4
[M-H]-	563.30142	247.7
[M+NH4]+	582.34252	245.7
[M+K]+	603.27186	243.7
[M+H-H2O]+	547.30596	232.3
[M+HCOO]-	609.30690	252.1
[M+CH3COO]-	623.32255	262.9
[M+Na-2H]-	585.28337	231.5
[M]+	564.30815	251.3
[M]-	564.30925	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.31598

241.7

[M+Na]+

587.29792

246.4

[M-H]-

563.30142

247.7

[M+NH4]+

582.34252

245.7

[M+K]+

603.27186

243.7

[M+H-H2O]+

547.30596

232.3

[M+HCOO]-

609.30690

252.1

[M+CH3COO]-

623.32255

262.9

[M+Na-2H]-

585.28337

231.5

[M]+

564.30815

251.3

[M]-

564.30925

251.3

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

Petalostemumol tetramethylether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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