PubChemLite - Trichorabdal c (C22H28O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@@]34[C@H]2CC[C@H](C3)C(=C)C4=O)O)C

InChI

InChI=1S/C22H28O7/c1-12-14-4-5-15-21(11-29-19(27)22(15,8-14)18(12)26)7-6-17(25)20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3/t14-,15+,16-,17+,20+,21-,22-/m1/s1

InChIKey

YEWUHIZLARNQKT-GQVARYJGSA-N

Compound name

[(1R,1'R,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate

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]+	405.19078	189.0
[M+Na]+	427.17272	194.9
[M-H]-	403.17622	193.2
[M+NH4]+	422.21732	207.9
[M+K]+	443.14666	192.1
[M+H-H2O]+	387.18076	184.6
[M+HCOO]-	449.18170	195.9
[M+CH3COO]-	463.19735	222.3
[M+Na-2H]-	425.15817	189.4
[M]+	404.18295	187.5
[M]-	404.18405	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.19078

189.0

[M+Na]+

427.17272

194.9

[M-H]-

403.17622

193.2

[M+NH4]+

422.21732

207.9

[M+K]+

443.14666

192.1

[M+H-H2O]+

387.18076

184.6

[M+HCOO]-

449.18170

195.9

[M+CH3COO]-

463.19735

222.3

[M+Na-2H]-

425.15817

189.4

[M]+

404.18295

187.5

[M]-

404.18405

187.5

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

Trichorabdal c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe