PubChemLite - Epiophiobolin k (C24H34O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](/C=C\C=C(C)C)[C@H]1CC[C@]2([C@H]1C=C([C@H]3[C@H](C2)[C@](CC3=O)(C)O)C=O)C

InChI

InChI=1S/C24H34O3/c1-15(2)7-6-8-16(3)18-9-10-23(4)12-20-22(17(14-25)11-19(18)23)21(26)13-24(20,5)27/h6-8,11,14,16,18-20,22,27H,9-10,12-13H2,1-5H3/b8-6-/t16-,18+,19-,20-,22-,23+,24+/m0/s1

InChIKey

RYIUOJWWVCFNOF-WVSMHSGCSA-N

Compound name

(1R,3aR,5aR,6R,8aR,9aS)-1-hydroxy-1,8a-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-3-oxo-2,3a,5a,6,7,8,9,9a-octahydrocyclopenta[f]azulene-4-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]+	371.25808	191.8
[M+Na]+	393.24002	196.5
[M-H]-	369.24352	196.2
[M+NH4]+	388.28462	212.0
[M+K]+	409.21396	192.0
[M+H-H2O]+	353.24806	189.0
[M+HCOO]-	415.24900	203.8
[M+CH3COO]-	429.26465	218.3
[M+Na-2H]-	391.22547	186.3
[M]+	370.25025	187.7
[M]-	370.25135	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.25808

191.8

[M+Na]+

393.24002

196.5

[M-H]-

369.24352

196.2

[M+NH4]+

388.28462

212.0

[M+K]+

409.21396

192.0

[M+H-H2O]+

353.24806

189.0

[M+HCOO]-

415.24900

203.8

[M+CH3COO]-

429.26465

218.3

[M+Na-2H]-

391.22547

186.3

[M]+

370.25025

187.7

[M]-

370.25135

187.7

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

Epiophiobolin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe