2-(2-methylbutanoyl)-9-(3-methyl-2e-pentenoyl)-2b,9a-dihydroxy-4z,10(14)-oplopadien-3-one (C26H38O5)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)OC1C2C(C(CC(C2=C)OC(=O)/C=C(\C)/CC)C(C)C)/C(=C/C)/C1=O

InChI

InChI=1S/C26H38O5/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/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11-

InChIKey

XTQQLVJPORCMAK-XIMUYODMSA-N

Compound name

[(1Z)-1-ethylidene-3-(2-methylbutanoyloxy)-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]+	431.279176	204.6
[M+Na]+	453.261118	207.6
[M-H]-	429.264624	207.3
[M+NH4]+	448.305723	217.7
[M+K]+	469.235058	204.0
[M+H-H2O]+	413.269160	199.9
[M+HCOO]-	475.270101	215.2
[M+CH3COO]-	489.285751	235.8
[M+Na-2H]-	451.246566	192.5
[M]+	430.27135142	206.4
[M]-	430.27244858	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.279176

204.6

[M+Na]+

453.261118

207.6

[M-H]-

429.264624

207.3

[M+NH4]+

448.305723

217.7

[M+K]+

469.235058

204.0

[M+H-H2O]+

413.269160

199.9

[M+HCOO]-

475.270101

215.2

[M+CH3COO]-

489.285751

235.8

[M+Na-2H]-

451.246566

192.5

[M]+

430.27135142

206.4

[M]-

430.27244858

206.4

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

2-(2-methylbutanoyl)-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