PubChemLite - 4-deacetylneosolaniol (C17H24O7)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C

InChI

InChI=1S/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1

InChIKey

FCLYQYOJLQDQNA-BNWDXEGFSA-N

Compound name

[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-trihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-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]+	341.15948	173.0
[M+Na]+	363.14142	182.5
[M-H]-	339.14492	177.7
[M+NH4]+	358.18602	187.8
[M+K]+	379.11536	182.3
[M+H-H2O]+	323.14946	171.2
[M+HCOO]-	385.15040	179.8
[M+CH3COO]-	399.16605	208.0
[M+Na-2H]-	361.12687	178.1
[M]+	340.15165	179.7
[M]-	340.15275	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.15948

173.0

[M+Na]+

363.14142

182.5

[M-H]-

339.14492

177.7

[M+NH4]+

358.18602

187.8

[M+K]+

379.11536

182.3

[M+H-H2O]+

323.14946

171.2

[M+HCOO]-

385.15040

179.8

[M+CH3COO]-

399.16605

208.0

[M+Na-2H]-

361.12687

178.1

[M]+

340.15165

179.7

[M]-

340.15275

179.7

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

4-deacetylneosolaniol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe