PubChemLite - Trichophycin d (C20H32Cl2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32Cl2O2/c1-4-5-6-8-18(15-22)14-19(23)11-10-16(2)13-17(3)20(24)9-7-12-21/h1,7,12,15-17,19-20,23-24H,5-6,8-11,13-14H2,2-3H3/b12-7+,18-15+/t16-,17-,19-,20+/m1/s1

InChIKey

FHIUEIGHOUMYJW-AUHSEPBUSA-N

Compound name

(E,4S,5R,7R,10R,12E)-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]+	375.18523	187.8
[M+Na]+	397.16717	192.9
[M-H]-	373.17067	183.4
[M+NH4]+	392.21177	198.9
[M+K]+	413.14111	184.6
[M+H-H2O]+	357.17521	178.6
[M+HCOO]-	419.17615	188.0
[M+CH3COO]-	433.19180	219.5
[M+Na-2H]-	395.15262	180.6
[M]+	374.17740	185.8
[M]-	374.17850	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.18523

187.8

[M+Na]+

397.16717

192.9

[M-H]-

373.17067

183.4

[M+NH4]+

392.21177

198.9

[M+K]+

413.14111

184.6

[M+H-H2O]+

357.17521

178.6

[M+HCOO]-

419.17615

188.0

[M+CH3COO]-

433.19180

219.5

[M+Na-2H]-

395.15262

180.6

[M]+

374.17740

185.8

[M]-

374.17850

185.8

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

Trichophycin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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