Trichoverrol a (C23H32O7)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO

InChI

InChI=1S/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5-/t15-,16-,17+,18+,19+,21+,22+,23-/m0/s1

InChIKey

QFKRKMXPKBHGGO-OYWHZMLYSA-N

Compound name

[(1S,2R,7R,9R,11R,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (2Z,4E,6S,7S)-6,7-dihydroxyocta-2,4-dienoate

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]+	421.222076	196.3
[M+Na]+	443.204018	201.7
[M-H]-	419.207524	199.2
[M+NH4]+	438.248623	207.1
[M+K]+	459.177958	200.5
[M+H-H2O]+	403.212060	194.0
[M+HCOO]-	465.213001	199.8
[M+CH3COO]-	479.228651	221.4
[M+Na-2H]-	441.189466	197.5
[M]+	420.21425142	201.3
[M]-	420.21534858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.222076

196.3

[M+Na]+

443.204018

201.7

[M-H]-

419.207524

199.2

[M+NH4]+

438.248623

207.1

[M+K]+

459.177958

200.5

[M+H-H2O]+

403.212060

194.0

[M+HCOO]-

465.213001

199.8

[M+CH3COO]-

479.228651

221.4

[M+Na-2H]-

441.189466

197.5

[M]+

420.21425142

201.3

[M]-

420.21534858

201.3

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

Trichoverrol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe