PubChemLite - 3'-hydroxy ht-2 toxin (C22H32O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O9/c1-11-6-14-21(9-28-12(2)23,7-13(11)30-15(24)8-19(3,4)27)20(5)17(26)16(25)18(31-14)22(20)10-29-22/h6,13-14,16-18,25-27H,7-10H2,1-5H3/t13-,14+,16+,17+,18+,20+,21+,22-/m0/s1

InChIKey

OJBCMLLFVXXDGS-QDSVCGCGSA-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-hydroxy-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]+	441.21190	196.0
[M+Na]+	463.19384	202.9
[M-H]-	439.19734	199.6
[M+NH4]+	458.23844	206.6
[M+K]+	479.16778	204.1
[M+H-H2O]+	423.20188	195.4
[M+HCOO]-	485.20282	199.0
[M+CH3COO]-	499.21847	226.6
[M+Na-2H]-	461.17929	200.6
[M]+	440.20407	205.7
[M]-	440.20517	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.21190

196.0

[M+Na]+

463.19384

202.9

[M-H]-

439.19734

199.6

[M+NH4]+

458.23844

206.6

[M+K]+

479.16778

204.1

[M+H-H2O]+

423.20188

195.4

[M+HCOO]-

485.20282

199.0

[M+CH3COO]-

499.21847

226.6

[M+Na-2H]-

461.17929

200.6

[M]+

440.20407

205.7

[M]-

440.20517

205.7

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

3'-hydroxy ht-2 toxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe