PubChemLite - Stemphyloxin ii (C21H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O6/c1-6-12(9-22)16-19(4)15-11(2)7-18(3,25)8-13(15)21(27,20(16,5)26)14(10-23)17(19)24/h10-13,15-16,22-23,25-27H,6-9H2,1-5H3/b14-10+/t11-,12+,13+,15+,16-,18-,19-,20+,21+/m1/s1

InChIKey

JTFGPTHCAAUOQL-RNPLJHCFSA-N

Compound name

(1S,2S,4R,6R,7S,8R,10Z,11S,12R)-1,4,11-trihydroxy-12-[(2R)-1-hydroxybutan-2-yl]-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one

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]+	383.24281	193.3
[M+Na]+	405.22475	198.7
[M-H]-	381.22825	185.7
[M+NH4]+	400.26935	214.8
[M+K]+	421.19869	194.3
[M+H-H2O]+	365.23279	190.6
[M+HCOO]-	427.23373	190.7
[M+CH3COO]-	441.24938	218.6
[M+Na-2H]-	403.21020	197.5
[M]+	382.23498	194.3
[M]-	382.23608	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.24281

193.3

[M+Na]+

405.22475

198.7

[M-H]-

381.22825

185.7

[M+NH4]+

400.26935

214.8

[M+K]+

421.19869

194.3

[M+H-H2O]+

365.23279

190.6

[M+HCOO]-

427.23373

190.7

[M+CH3COO]-

441.24938

218.6

[M+Na-2H]-

403.21020

197.5

[M]+

382.23498

194.3

[M]-

382.23608

194.3

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

Stemphyloxin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe