PubChemLite - Dihydrocostatolide (C22H28O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2[C@H]([C@H]([C@@H](O4)C)C)O

InChI

InChI=1S/C22H28O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h10-12,18,24H,6-9H2,1-5H3/t11-,12-,18-/m0/s1

InChIKey

YPUTYHJWWMYIGF-PZROIBLQSA-N

Compound name

(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-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]+	373.20094	190.4
[M+Na]+	395.18288	200.1
[M-H]-	371.18638	197.5
[M+NH4]+	390.22748	204.0
[M+K]+	411.15682	199.2
[M+H-H2O]+	355.19092	182.5
[M+HCOO]-	417.19186	200.1
[M+CH3COO]-	431.20751	200.6
[M+Na-2H]-	393.16833	194.0
[M]+	372.19311	195.1
[M]-	372.19421	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.20094

190.4

[M+Na]+

395.18288

200.1

[M-H]-

371.18638

197.5

[M+NH4]+

390.22748

204.0

[M+K]+

411.15682

199.2

[M+H-H2O]+

355.19092

182.5

[M+HCOO]-

417.19186

200.1

[M+CH3COO]-

431.20751

200.6

[M+Na-2H]-

393.16833

194.0

[M]+

372.19311

195.1

[M]-

372.19421

195.1

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

Dihydrocostatolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe