PubChemLite - Ailanthone (C20H24O7)

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)[C@@H]4CC(=O)O3)O)(OC5)O)C)O

InChI

InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1

InChIKey

WBBVXGHSWZIJST-RLQYZCPESA-N

Compound name

(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-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]+	377.15948	181.2
[M+Na]+	399.14142	189.1
[M-H]-	375.14492	184.3
[M+NH4]+	394.18602	200.4
[M+K]+	415.11536	186.3
[M+H-H2O]+	359.14946	176.4
[M+HCOO]-	421.15040	183.8
[M+CH3COO]-	435.16605	189.9
[M+Na-2H]-	397.12687	184.2
[M]+	376.15165	179.7
[M]-	376.15275	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.15948

181.2

[M+Na]+

399.14142

189.1

[M-H]-

375.14492

184.3

[M+NH4]+

394.18602

200.4

[M+K]+

415.11536

186.3

[M+H-H2O]+

359.14946

176.4

[M+HCOO]-

421.15040

183.8

[M+CH3COO]-

435.16605

189.9

[M+Na-2H]-

397.12687

184.2

[M]+

376.15165

179.7

[M]-

376.15275

179.7

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

Ailanthone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe