Ailanthinol b (C20H26O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@]([C@@H]4CC(=O)O3)(C)O)O)(OC5)O)C)O

InChI

InChI=1S/C20H26O8/c1-8-4-10(21)14(23)17(2)9(8)5-12-19-7-27-20(26,15(17)19)16(24)18(3,25)11(19)6-13(22)28-12/h4,9,11-12,14-16,23-26H,5-7H2,1-3H3/t9-,11-,12+,14+,15+,16+,17+,18-,19+,20+/m0/s1

InChIKey

WTDQKXYYDYGVFN-PYCUNDFFSA-N

Compound name

(1S,4R,5R,6S,7R,11R,13S,17S,18S,19R)-4,5,6,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

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]+	395.170056	184.3
[M+Na]+	417.151998	192.6
[M-H]-	393.155504	186.3
[M+NH4]+	412.196603	204.1
[M+K]+	433.125938	190.7
[M+H-H2O]+	377.160040	180.2
[M+HCOO]-	439.160981	185.3
[M+CH3COO]-	453.176631	192.7
[M+Na-2H]-	415.137446	189.1
[M]+	394.16223142	184.4
[M]-	394.16332858	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.170056

184.3

[M+Na]+

417.151998

192.6

[M-H]-

393.155504

186.3

[M+NH4]+

412.196603

204.1

[M+K]+

433.125938

190.7

[M+H-H2O]+

377.160040

180.2

[M+HCOO]-

439.160981

185.3

[M+CH3COO]-

453.176631

192.7

[M+Na-2H]-

415.137446

189.1

[M]+

394.16223142

184.4

[M]-

394.16332858

184.4

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

Ailanthinol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe