PubChemLite - 3,15-diacetoxyscirpenol (C19H26O7)

Structural Information

Molecular Formula

SMILES

CC1=CC2[C@](CC1)(C3([C@@H]([C@H](C(C34CO4)O2)OC(=O)C)O)C)COC(=O)C

InChI

InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(25-12(3)21)15(22)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13?,14-,15-,16?,17?,18-,19?/m1/s1

InChIKey

ZPPOOYJPNZHNBT-SJMWEYMPSA-N

Compound name

[(2R,10R,11S)-10-acetyloxy-11-hydroxy-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]+	367.17513	181.7
[M+Na]+	389.15707	190.2
[M-H]-	365.16057	188.3
[M+NH4]+	384.20167	196.3
[M+K]+	405.13101	191.2
[M+H-H2O]+	349.16511	179.0
[M+HCOO]-	411.16605	190.0
[M+CH3COO]-	425.18170	215.9
[M+Na-2H]-	387.14252	185.7
[M]+	366.16730	190.3
[M]-	366.16840	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.17513

181.7

[M+Na]+

389.15707

190.2

[M-H]-

365.16057

188.3

[M+NH4]+

384.20167

196.3

[M+K]+

405.13101

191.2

[M+H-H2O]+

349.16511

179.0

[M+HCOO]-

411.16605

190.0

[M+CH3COO]-

425.18170

215.9

[M+Na-2H]-

387.14252

185.7

[M]+

366.16730

190.3

[M]-

366.16840

190.3

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

3,15-diacetoxyscirpenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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