PubChemLite - (1r,3s,4r,7r,11r,14s)-7-[(1r,2r,3r)-3-[(2s)-2,3-dimethylbutyl]-2-methylcyclopentyl]-4,14-dihydroxy-7,11-dimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadec-5(10)-en-6-one (C28H44O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](CC[C@H]1[C@]2(CCC3=C(C2=O)[C@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C)C[C@H](C)C(C)C

InChI

InChI=1S/C28H44O4/c1-15(2)16(3)13-18-7-8-20(17(18)4)26(5)11-10-21-22(24(26)31)23(30)25-28(32-25)14-19(29)9-12-27(21,28)6/h15-20,23,25,29-30H,7-14H2,1-6H3/t16-,17+,18+,19-,20+,23+,25-,26+,27+,28-/m0/s1

InChIKey

ULYVEOOCGBYFBH-KWLTWCCKSA-N

Compound name

(1R,3S,4R,7R,11R,14S)-7-[(1R,2R,3R)-3-[(2S)-2,3-dimethylbutyl]-2-methylcyclopentyl]-4,14-dihydroxy-7,11-dimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadec-5(10)-en-6-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]+	445.33125	204.0
[M+Na]+	467.31319	209.1
[M-H]-	443.31669	210.0
[M+NH4]+	462.35779	216.3
[M+K]+	483.28713	206.2
[M+H-H2O]+	427.32123	200.2
[M+HCOO]-	489.32217	205.4
[M+CH3COO]-	503.33782	235.2
[M+Na-2H]-	465.29864	199.4
[M]+	444.32342	204.0
[M]-	444.32452	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.33125

204.0

[M+Na]+

467.31319

209.1

[M-H]-

443.31669

210.0

[M+NH4]+

462.35779

216.3

[M+K]+

483.28713

206.2

[M+H-H2O]+

427.32123

200.2

[M+HCOO]-

489.32217

205.4

[M+CH3COO]-

503.33782

235.2

[M+Na-2H]-

465.29864

199.4

[M]+

444.32342

204.0

[M]-

444.32452

204.0

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

(1r,3s,4r,7r,11r,14s)-7-[(1r,2r,3r)-3-[(2s)-2,3-dimethylbutyl]-2-methylcyclopentyl]-4,14-dihydroxy-7,11-dimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadec-5(10)-en-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe