PubChemLite - Ht-2 toxin (C22H32O8)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C

InChI

InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1

InChIKey

PNKLMTPXERFKEN-MLXHEQMXSA-N

Compound name

[(1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate

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]+	425.21700	194.3
[M+Na]+	447.19894	201.3
[M-H]-	423.20244	199.1
[M+NH4]+	442.24354	206.0
[M+K]+	463.17288	202.3
[M+H-H2O]+	407.20698	192.5
[M+HCOO]-	469.20792	199.2
[M+CH3COO]-	483.22357	226.7
[M+Na-2H]-	445.18439	195.7
[M]+	424.20917	203.7
[M]-	424.21027	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.21700

194.3

[M+Na]+

447.19894

201.3

[M-H]-

423.20244

199.1

[M+NH4]+

442.24354

206.0

[M+K]+

463.17288

202.3

[M+H-H2O]+

407.20698

192.5

[M+HCOO]-

469.20792

199.2

[M+CH3COO]-

483.22357

226.7

[M+Na-2H]-

445.18439

195.7

[M]+

424.20917

203.7

[M]-

424.21027

203.7

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

Ht-2 toxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe