PubChemLite - 2-angeloyl-9-(3-methyl-2e-pentenoyl)-2b,9a-dihydroxy-4z,10(14)-oplopadien-3-one (C26H36O5)

Structural Information

Molecular Formula

SMILES

CC/C(=C/C(=O)OC1CC(C\2C(C1=C)C(C(=O)/C2=C\C)OC(=O)/C(=C\C)/C)C(C)C)/C

InChI

InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h10-12,14,19-20,22-23,25H,8-9,13H2,1-7H3/b15-12+,16-10-,18-11-

InChIKey

FBGUGCFBJJKKCK-AHFXLWIPSA-N

Compound name

[(1Z)-1-ethylidene-3-[(Z)-2-methylbut-2-enoyl]oxy-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate

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]+	429.26358	202.8
[M+Na]+	451.24552	206.2
[M-H]-	427.24902	205.6
[M+NH4]+	446.29012	216.0
[M+K]+	467.21946	202.0
[M+H-H2O]+	411.25356	198.3
[M+HCOO]-	473.25450	213.7
[M+CH3COO]-	487.27015	234.4
[M+Na-2H]-	449.23097	190.8
[M]+	428.25575	203.8
[M]-	428.25685	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.26358

202.8

[M+Na]+

451.24552

206.2

[M-H]-

427.24902

205.6

[M+NH4]+

446.29012

216.0

[M+K]+

467.21946

202.0

[M+H-H2O]+

411.25356

198.3

[M+HCOO]-

473.25450

213.7

[M+CH3COO]-

487.27015

234.4

[M+Na-2H]-

449.23097

190.8

[M]+

428.25575

203.8

[M]-

428.25685

203.8

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

2-angeloyl-9-(3-methyl-2e-pentenoyl)-2b,9a-dihydroxy-4z,10(14)-oplopadien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe