PubChemLite - Trichorabdal a (C20H26O5)

Structural Information

Molecular Formula

SMILES

CC1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C

InChI

InChI=1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3/t12-,13-,14-,15+,19+,20+/m1/s1

InChIKey

KIJKAQHLSSAHOL-HZWIUQJVSA-N

Compound name

(1S,1'R,5R,6S,7R,9S)-7-hydroxy-2',2'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde

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]+	347.18528	177.3
[M+Na]+	369.16722	184.5
[M-H]-	345.17072	182.1
[M+NH4]+	364.21182	199.0
[M+K]+	385.14116	180.4
[M+H-H2O]+	329.17526	172.5
[M+HCOO]-	391.17620	185.4
[M+CH3COO]-	405.19185	212.1
[M+Na-2H]-	367.15267	178.6
[M]+	346.17745	173.3
[M]-	346.17855	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.18528

177.3

[M+Na]+

369.16722

184.5

[M-H]-

345.17072

182.1

[M+NH4]+

364.21182

199.0

[M+K]+

385.14116

180.4

[M+H-H2O]+

329.17526

172.5

[M+HCOO]-

391.17620

185.4

[M+CH3COO]-

405.19185

212.1

[M+Na-2H]-

367.15267

178.6

[M]+

346.17745

173.3

[M]-

346.17855

173.3

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

Trichorabdal a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe