PubChemLite - 2,9-bis(3-methyl-2e-pentenoyl)-2b,9a-dihydroxy-4z,10(14)-oplopadien-3-one (C27H38O5)

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)\CC)C(C)C)/C

InChI

InChI=1S/C27H38O5/c1-9-16(6)12-22(28)31-21-14-20(15(4)5)25-19(11-3)26(30)27(24(25)18(21)8)32-23(29)13-17(7)10-2/h11-13,15,20-21,24-25,27H,8-10,14H2,1-7H3/b16-12+,17-13-,19-11-

InChIKey

JIHQHYGTRUPAHN-PISIAACCSA-N

Compound name

[(1Z)-1-ethylidene-4-methylidene-3-[(Z)-3-methylpent-2-enoyl]oxy-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]+	443.27918	207.4
[M+Na]+	465.26112	210.4
[M-H]-	441.26462	209.9
[M+NH4]+	460.30572	220.1
[M+K]+	481.23506	205.9
[M+H-H2O]+	425.26916	202.7
[M+HCOO]-	487.27010	217.9
[M+CH3COO]-	501.28575	237.3
[M+Na-2H]-	463.24657	194.9
[M]+	442.27135	208.7
[M]-	442.27245	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.27918

207.4

[M+Na]+

465.26112

210.4

[M-H]-

441.26462

209.9

[M+NH4]+

460.30572

220.1

[M+K]+

481.23506

205.9

[M+H-H2O]+

425.26916

202.7

[M+HCOO]-

487.27010

217.9

[M+CH3COO]-

501.28575

237.3

[M+Na-2H]-

463.24657

194.9

[M]+

442.27135

208.7

[M]-

442.27245

208.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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