PubChemLite - Asteltoxin (C23H30O7)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@]([C@]2([C@H]([C@H](O[C@H]2O1)/C=C/C=C/C=C/C3=C(C(=CC(=O)O3)OC)C)O)C)(C)O

InChI

InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10+/t16-,18-,20+,21+,22+,23+/m1/s1

InChIKey

GPXPJKFETRLRAS-AHUKKWBBSA-N

Compound name

6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one

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]+	419.20644	195.3
[M+Na]+	441.18838	204.3
[M-H]-	417.19188	202.7
[M+NH4]+	436.23298	209.9
[M+K]+	457.16232	201.9
[M+H-H2O]+	401.19642	193.0
[M+HCOO]-	463.19736	209.6
[M+CH3COO]-	477.21301	221.9
[M+Na-2H]-	439.17383	195.1
[M]+	418.19861	202.8
[M]-	418.19971	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20644

195.3

[M+Na]+

441.18838

204.3

[M-H]-

417.19188

202.7

[M+NH4]+

436.23298

209.9

[M+K]+

457.16232

201.9

[M+H-H2O]+

401.19642

193.0

[M+HCOO]-

463.19736

209.6

[M+CH3COO]-

477.21301

221.9

[M+Na-2H]-

439.17383

195.1

[M]+

418.19861

202.8

[M]-

418.19971

202.8

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

Asteltoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe