PubChemLite - 8-n-hexanoylneosolaniol (C25H36O9)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)O[C@H]1C[C@]2([C@@H](C=C1C)O[C@@H]3[C@@H]([C@H]([C@]2([C@]34CO4)C)OC(=O)C)O)COC(=O)C

InChI

InChI=1S/C25H36O9/c1-6-7-8-9-19(28)33-17-11-24(12-30-15(3)26)18(10-14(17)2)34-22-20(29)21(32-16(4)27)23(24,5)25(22)13-31-25/h10,17-18,20-22,29H,6-9,11-13H2,1-5H3/t17-,18+,20+,21+,22+,23+,24+,25-/m0/s1

InChIKey

NTQOBLPQKXJXCZ-RKESYOIOSA-N

Compound name

[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] hexanoate

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]+	481.24321	208.6
[M+Na]+	503.22515	214.7
[M-H]-	479.22865	214.0
[M+NH4]+	498.26975	218.5
[M+K]+	519.19909	215.9
[M+H-H2O]+	463.23319	206.2
[M+HCOO]-	525.23413	214.1
[M+CH3COO]-	539.24978	237.6
[M+Na-2H]-	501.21060	209.4
[M]+	480.23538	221.1
[M]-	480.23648	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.24321

208.6

[M+Na]+

503.22515

214.7

[M-H]-

479.22865

214.0

[M+NH4]+

498.26975

218.5

[M+K]+

519.19909

215.9

[M+H-H2O]+

463.23319

206.2

[M+HCOO]-

525.23413

214.1

[M+CH3COO]-

539.24978

237.6

[M+Na-2H]-

501.21060

209.4

[M]+

480.23538

221.1

[M]-

480.23648

221.1

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

8-n-hexanoylneosolaniol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe