PubChemLite - (ent-2b,4s,9a)-2,4,9-trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2e-pentenoate) (C26H40O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H40O6/c1-9-14(5)11-20(28)31-19-12-18(13(3)4)23-21(16(19)7)25(24(29)22(23)17(8)27)32-26(30)15(6)10-2/h11,13,15,17-19,21-23,25,27H,7,9-10,12H2,1-6,8H3/b14-11+

InChIKey

YTOWGNDHXAGFBR-SDNWHVSQSA-N

Compound name

[1-(1-hydroxyethyl)-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-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]+	449.28978	208.3
[M+Na]+	471.27172	210.0
[M-H]-	447.27522	209.5
[M+NH4]+	466.31632	219.8
[M+K]+	487.24566	207.7
[M+H-H2O]+	431.27976	204.0
[M+HCOO]-	493.28070	216.4
[M+CH3COO]-	507.29635	238.0
[M+Na-2H]-	469.25717	194.9
[M]+	448.28195	209.9
[M]-	448.28305	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.28978

208.3

[M+Na]+

471.27172

210.0

[M-H]-

447.27522

209.5

[M+NH4]+

466.31632

219.8

[M+K]+

487.24566

207.7

[M+H-H2O]+

431.27976

204.0

[M+HCOO]-

493.28070

216.4

[M+CH3COO]-

507.29635

238.0

[M+Na-2H]-

469.25717

194.9

[M]+

448.28195

209.9

[M]-

448.28305

209.9

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

(ent-2b,4s,9a)-2,4,9-trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2e-pentenoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe