PubChemLite - Clavurol b (C22H34O3)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CCC(=C)CC[C@@]2(CCC(=C2[C@@H](C1)OC(=O)C)C(C)(C)O)C

InChI

InChI=1S/C22H34O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9,19,24H,1,7-8,10-14H2,2-6H3/b16-9+/t19-,22-/m1/s1

InChIKey

OPQAIZPWBRDGPD-UNHHPSKZSA-N

Compound name

[(3aR,9E,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-yl] 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]+	347.25808	183.8
[M+Na]+	369.24002	188.8
[M-H]-	345.24352	184.1
[M+NH4]+	364.28462	199.2
[M+K]+	385.21396	185.8
[M+H-H2O]+	329.24806	183.0
[M+HCOO]-	391.24900	196.4
[M+CH3COO]-	405.26465	208.3
[M+Na-2H]-	367.22547	181.1
[M]+	346.25025	179.7
[M]-	346.25135	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.25808

183.8

[M+Na]+

369.24002

188.8

[M-H]-

345.24352

184.1

[M+NH4]+

364.28462

199.2

[M+K]+

385.21396

185.8

[M+H-H2O]+

329.24806

183.0

[M+HCOO]-

391.24900

196.4

[M+CH3COO]-

405.26465

208.3

[M+Na-2H]-

367.22547

181.1

[M]+

346.25025

179.7

[M]-

346.25135

179.7

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

Clavurol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe