15-hydroxy-3-dehydro-desoxy-fructicin (C20H26O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1C[C@@](/C=C/C(=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(O2)O)/CO)(C)O

InChI

InChI=1S/C20H26O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,19,21,24-25H,3,9-10H2,1-2,4H3/b7-6+,11-5-,13-8-/t15-,16-,17+,19?,20+/m1/s1

InChIKey

XSGLXNFQZZURPT-QDAPBDSISA-N

Compound name

[(3aR,4R,6R,7E,10Z,11aR)-2,6-dihydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-9-oxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

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]+	379.175126	184.1
[M+Na]+	401.157068	190.5
[M-H]-	377.160574	182.9
[M+NH4]+	396.201673	195.5
[M+K]+	417.131008	188.6
[M+H-H2O]+	361.165110	184.1
[M+HCOO]-	423.166051	195.4
[M+CH3COO]-	437.181701	209.3
[M+Na-2H]-	399.142516	180.2
[M]+	378.16730142	182.7
[M]-	378.16839858	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.175126

184.1

[M+Na]+

401.157068

190.5

[M-H]-

377.160574

182.9

[M+NH4]+

396.201673

195.5

[M+K]+

417.131008

188.6

[M+H-H2O]+

361.165110

184.1

[M+HCOO]-

423.166051

195.4

[M+CH3COO]-

437.181701

209.3

[M+Na-2H]-

399.142516

180.2

[M]+

378.16730142

182.7

[M]-

378.16839858

182.7

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

15-hydroxy-3-dehydro-desoxy-fructicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe