12,13-epoxy-9-trichothecene-3,8,15-triol 8-(3-methylbutenoate), 9ci (C20H30O6)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)(C3(C[C@H]([C@H](C34CO4)O2)O)C)CO

InChI

InChI=1S/C20H30O6/c1-11(2)5-16(23)25-14-8-19(9-21)15(6-12(14)3)26-17-13(22)7-18(19,4)20(17)10-24-20/h6,11,13-15,17,21-22H,5,7-10H2,1-4H3/t13-,14+,15-,17-,18?,19-,20?/m1/s1

InChIKey

RCFUVEKOPPKTBN-UBOCPNNGSA-N

Compound name

[(2R,4S,7R,9R,10R)-10-hydroxy-2-(hydroxymethyl)-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]+	367.211496	183.1
[M+Na]+	389.193438	190.7
[M-H]-	365.196944	188.2
[M+NH4]+	384.238043	197.2
[M+K]+	405.167378	190.8
[M+H-H2O]+	349.201480	180.4
[M+HCOO]-	411.202421	189.4
[M+CH3COO]-	425.218071	215.6
[M+Na-2H]-	387.178886	186.0
[M]+	366.20367142	189.6
[M]-	366.20476858	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.211496

183.1

[M+Na]+

389.193438

190.7

[M-H]-

365.196944

188.2

[M+NH4]+

384.238043

197.2

[M+K]+

405.167378

190.8

[M+H-H2O]+

349.201480

180.4

[M+HCOO]-

411.202421

189.4

[M+CH3COO]-

425.218071

215.6

[M+Na-2H]-

387.178886

186.0

[M]+

366.20367142

189.6

[M]-

366.20476858

189.6

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

12,13-epoxy-9-trichothecene-3,8,15-triol 8-(3-methylbutenoate), 9ci

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe