PubChemLite - Tomentolide a (C25H22O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](OC2=C3C(=CC(=O)OC3=C4C=CC(OC4=C2C1=O)(C)C)C5=CC=CC=C5)C

InChI

InChI=1S/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3/t13-,14+/m1/s1

InChIKey

JCKXVEVCXNXGQW-KGLIPLIRSA-N

Compound name

(10S,11R)-10,11,16,16-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaene-4,12-dione

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]+	403.15401	197.7
[M+Na]+	425.13595	209.0
[M-H]-	401.13945	209.7
[M+NH4]+	420.18055	209.9
[M+K]+	441.10989	207.6
[M+H-H2O]+	385.14399	187.1
[M+HCOO]-	447.14493	210.7
[M+CH3COO]-	461.16058	208.6
[M+Na-2H]-	423.12140	202.4
[M]+	402.14618	202.9
[M]-	402.14728	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.15401

197.7

[M+Na]+

425.13595

209.0

[M-H]-

401.13945

209.7

[M+NH4]+

420.18055

209.9

[M+K]+

441.10989

207.6

[M+H-H2O]+

385.14399

187.1

[M+HCOO]-

447.14493

210.7

[M+CH3COO]-

461.16058

208.6

[M+Na-2H]-

423.12140

202.4

[M]+

402.14618

202.9

[M]-

402.14728

202.9

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

Tomentolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe