PubChemLite - Trichophycin e (C20H31BrCl2O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@H](C/C(=C/Cl)/CCCC#CBr)O)C[C@@H](C)[C@H](C/C=C/Cl)O

InChI

InChI=1S/C20H31BrCl2O2/c1-16(13-17(2)20(25)8-6-12-22)9-10-19(24)14-18(15-23)7-4-3-5-11-21/h6,12,15-17,19-20,24-25H,3-4,7-10,13-14H2,1-2H3/b12-6+,18-15+/t16-,17-,19-,20+/m1/s1

InChIKey

ZCYDJOFQQAFCJI-NZIPSRDRSA-N

Compound name

(E,4S,5R,7R,10R,12E)-17-bromo-1-chloro-12-(chloromethylidene)-5,7-dimethylheptadec-1-en-16-yne-4,10-diol

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]+	453.09572	194.8
[M+Na]+	475.07766	203.7
[M-H]-	451.08116	192.0
[M+NH4]+	470.12226	206.7
[M+K]+	491.05160	186.2
[M+H-H2O]+	435.08570	190.0
[M+HCOO]-	497.08664	195.7
[M+CH3COO]-	511.10229	225.5
[M+Na-2H]-	473.06311	189.0
[M]+	452.08789	208.7
[M]-	452.08899	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.09572

194.8

[M+Na]+

475.07766

203.7

[M-H]-

451.08116

192.0

[M+NH4]+

470.12226

206.7

[M+K]+

491.05160

186.2

[M+H-H2O]+

435.08570

190.0

[M+HCOO]-

497.08664

195.7

[M+CH3COO]-

511.10229

225.5

[M+Na-2H]-

473.06311

189.0

[M]+

452.08789

208.7

[M]-

452.08899

208.7

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

Trichophycin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe