PubChemLite - Diacetylneosolaniol (C23H30O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30O10/c1-11-7-17-22(9-28-12(2)24,8-16(11)30-13(3)25)21(6)19(32-15(5)27)18(31-14(4)26)20(33-17)23(21)10-29-23/h7,16-20H,8-10H2,1-6H3/t16-,17+,18+,19+,20+,21+,22+,23-/m0/s1

InChIKey

GSLBJZJTYRGQOS-BHWGPCQFSA-N

Compound name

[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10,11-triacetyloxy-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]+	467.19118	201.1
[M+Na]+	489.17312	208.2
[M-H]-	465.17662	208.2
[M+NH4]+	484.21772	212.1
[M+K]+	505.14706	211.2
[M+H-H2O]+	449.18116	199.4
[M+HCOO]-	511.18210	208.1
[M+CH3COO]-	525.19775	236.2
[M+Na-2H]-	487.15857	202.7
[M]+	466.18335	214.9
[M]-	466.18445	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.19118

201.1

[M+Na]+

489.17312

208.2

[M-H]-

465.17662

208.2

[M+NH4]+

484.21772

212.1

[M+K]+

505.14706

211.2

[M+H-H2O]+

449.18116

199.4

[M+HCOO]-

511.18210

208.1

[M+CH3COO]-

525.19775

236.2

[M+Na-2H]-

487.15857

202.7

[M]+

466.18335

214.9

[M]-

466.18445

214.9

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

Diacetylneosolaniol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe