PubChemLite - 8-isobutyrylneosolaniol (C23H32O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H32O9/c1-11(2)20(27)31-15-8-22(9-28-13(4)24)16(7-12(15)3)32-19-17(26)18(30-14(5)25)21(22,6)23(19)10-29-23/h7,11,15-19,26H,8-10H2,1-6H3/t15-,16+,17+,18+,19+,21+,22+,23-/m0/s1

InChIKey

CZZOBJORBLRBLT-DSCHAYMESA-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] 2-methylpropanoate

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]+	453.21190	199.3
[M+Na]+	475.19384	206.1
[M-H]-	451.19734	205.2
[M+NH4]+	470.23844	210.4
[M+K]+	491.16778	208.2
[M+H-H2O]+	435.20188	197.8
[M+HCOO]-	497.20282	204.6
[M+CH3COO]-	511.21847	233.3
[M+Na-2H]-	473.17929	200.2
[M]+	452.20407	210.8
[M]-	452.20517	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.21190

199.3

[M+Na]+

475.19384

206.1

[M-H]-

451.19734

205.2

[M+NH4]+

470.23844

210.4

[M+K]+

491.16778

208.2

[M+H-H2O]+

435.20188

197.8

[M+HCOO]-

497.20282

204.6

[M+CH3COO]-

511.21847

233.3

[M+Na-2H]-

473.17929

200.2

[M]+

452.20407

210.8

[M]-

452.20517

210.8

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

8-isobutyrylneosolaniol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe