PubChemLite - Ailantinol a (C21H26O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]4(C2C(=O)OC4)C(CC(=O)O3)C(C)C(=O)OC)C)O

InChI

InChI=1S/C21H26O8/c1-9-5-13(22)17(24)20(3)11(9)6-14-21(8-28-19(26)16(20)21)12(7-15(23)29-14)10(2)18(25)27-4/h5,10-12,14,16-17,24H,6-8H2,1-4H3/t10?,11-,12?,14+,16?,17+,20-,21+/m0/s1

InChIKey

HUYSJYHAQVRRHA-PJWSUSOKSA-N

Compound name

methyl 2-[(1S,6S,7S,11S,13R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate

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]+	407.17006	187.6
[M+Na]+	429.15200	193.8
[M-H]-	405.15550	193.2
[M+NH4]+	424.19660	203.4
[M+K]+	445.12594	194.0
[M+H-H2O]+	389.16004	183.5
[M+HCOO]-	451.16098	194.3
[M+CH3COO]-	465.17663	225.2
[M+Na-2H]-	427.13745	187.4
[M]+	406.16223	189.3
[M]-	406.16333	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.17006

187.6

[M+Na]+

429.15200

193.8

[M-H]-

405.15550

193.2

[M+NH4]+

424.19660

203.4

[M+K]+

445.12594

194.0

[M+H-H2O]+

389.16004

183.5

[M+HCOO]-

451.16098

194.3

[M+CH3COO]-

465.17663

225.2

[M+Na-2H]-

427.13745

187.4

[M]+

406.16223

189.3

[M]-

406.16333

189.3

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

Ailantinol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe