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-NWHWRWDZSA-N

Compound name

[(1S,2R,7R,9R,11R,12R)-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]+	293.174726	166.9
[M+Na]+	315.156668	176.4
[M-H]-	291.160174	175.1
[M+NH4]+	310.201273	185.2
[M+K]+	331.130608	177.2
[M+H-H2O]+	275.164710	162.9
[M+HCOO]-	337.165651	178.0
[M+CH3COO]-	351.181301	178.6
[M+Na-2H]-	313.142116	172.5
[M]+	292.16690142	172.8
[M]-	292.16799858	172.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

293.174726

166.9

[M+Na]+

315.156668

176.4

[M-H]-

291.160174

175.1

[M+NH4]+

310.201273

185.2

[M+K]+

331.130608

177.2

[M+H-H2O]+

275.164710

162.9

[M+HCOO]-

337.165651

178.0

[M+CH3COO]-

351.181301

178.6

[M+Na-2H]-

313.142116

172.5

[M]+

292.16690142

172.8

[M]-

292.16799858

172.8

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