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]+	367.175126	181.7
[M+Na]+	389.157068	190.2
[M-H]-	365.160574	188.3
[M+NH4]+	384.201673	196.3
[M+K]+	405.131008	191.2
[M+H-H2O]+	349.165110	179.0
[M+HCOO]-	411.166051	190.0
[M+CH3COO]-	425.181701	215.9
[M+Na-2H]-	387.142516	185.7
[M]+	366.16730142	190.3
[M]-	366.16839858	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.175126

181.7

[M+Na]+

389.157068

190.2

[M-H]-

365.160574

188.3

[M+NH4]+

384.201673

196.3

[M+K]+

405.131008

191.2

[M+H-H2O]+

349.165110

179.0

[M+HCOO]-

411.166051

190.0

[M+CH3COO]-

425.181701

215.9

[M+Na-2H]-

387.142516

185.7

[M]+

366.16730142

190.3

[M]-

366.16839858

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

Patent stripe