PubChemLite - Petalostemumol deriv. (C41H50O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC(=C(C(=C1C2C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)OC)OC)OCC4=CC=CC=C4)CC=C(C)C)OC)OC)C

InChI

InChI=1S/C41H50O7/c1-25(2)16-19-29-22-34(45-9)38(46-10)31(21-18-27(5)6)35(29)40-41(47-24-28-14-12-11-13-15-28)37(42)36-33(44-8)23-32(43-7)30(39(36)48-40)20-17-26(3)4/h11-18,22-23,40-41H,19-21,24H2,1-10H3

InChIKey

VHGPLDKECMHBQP-UHFFFAOYSA-N

Compound name

2-[3,4-dimethoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dimethoxy-8-(3-methylbut-2-enyl)-3-phenylmethoxy-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]+	655.36293	269.1
[M+Na]+	677.34487	271.8
[M-H]-	653.34837	278.4
[M+NH4]+	672.38947	269.0
[M+K]+	693.31881	268.7
[M+H-H2O]+	637.35291	256.4
[M+HCOO]-	699.35385	279.4
[M+CH3COO]-	713.36950	280.5
[M+Na-2H]-	675.33032	257.5
[M]+	654.35510	279.4
[M]-	654.35620	279.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.36293

269.1

[M+Na]+

677.34487

271.8

[M-H]-

653.34837

278.4

[M+NH4]+

672.38947

269.0

[M+K]+

693.31881

268.7

[M+H-H2O]+

637.35291

256.4

[M+HCOO]-

699.35385

279.4

[M+CH3COO]-

713.36950

280.5

[M+Na-2H]-

675.33032

257.5

[M]+

654.35510

279.4

[M]-

654.35620

279.4

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

Petalostemumol deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe