PubChemLite - 4-propanoyl-ht2 toxin (C25H36O9)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC1C(C2C3(C1(C4(CC(C(=CC4O2)C)OC(=O)CC(C)C)COC(=O)C)C)CO3)O

InChI

InChI=1S/C25H36O9/c1-7-18(27)34-21-20(29)22-25(12-31-25)23(21,6)24(11-30-15(5)26)10-16(14(4)9-17(24)33-22)32-19(28)8-13(2)3/h9,13,16-17,20-22,29H,7-8,10-12H2,1-6H3

InChIKey

HHSVPRXLNYVHLR-UHFFFAOYSA-N

Compound name

[2-(acetyloxymethyl)-10-hydroxy-1,5-dimethyl-11-propanoyloxyspiro[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]+	481.24321	207.5
[M+Na]+	503.22515	213.3
[M-H]-	479.22865	212.9
[M+NH4]+	498.26975	217.4
[M+K]+	519.19909	215.1
[M+H-H2O]+	463.23319	205.7
[M+HCOO]-	525.23413	212.1
[M+CH3COO]-	539.24978	238.6
[M+Na-2H]-	501.21060	207.4
[M]+	480.23538	219.5
[M]-	480.23648	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.24321

207.5

[M+Na]+

503.22515

213.3

[M-H]-

479.22865

212.9

[M+NH4]+

498.26975

217.4

[M+K]+

519.19909

215.1

[M+H-H2O]+

463.23319

205.7

[M+HCOO]-

525.23413

212.1

[M+CH3COO]-

539.24978

238.6

[M+Na-2H]-

501.21060

207.4

[M]+

480.23538

219.5

[M]-

480.23648

219.5

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

4-propanoyl-ht2 toxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe