PubChemLite - Trichodermin (C17H24O4)

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

InChI

InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17+/m1/s1

InChIKey

HNEGCRMUYSKRRR-IKIFYQGPSA-N

Compound name

[(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate

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]+	293.17473	168.7
[M+Na]+	315.15667	180.7
[M+NH4]+	310.20127	182.2
[M+K]+	331.13061	173.2
[M-H]-	291.16017	180.6
[M+Na-2H]-	313.14212	175.5
[M]+	292.16690	175.5
[M]-	292.16800	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

293.17473

168.7

[M+Na]+

315.15667

180.7

[M+NH4]+

310.20127

182.2

[M+K]+

331.13061

173.2

[M-H]-

291.16017

180.6

[M+Na-2H]-

313.14212

175.5

[M]+

292.16690

175.5

[M]-

292.16800

175.5

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

Trichodermin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe