PubChemLite - Trichophycin h (C27H47ClO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H47ClO3/c1-6-8-9-14-24(20-28)19-25(29)17-16-21(3)18-23(5)27(31)15-11-10-13-22(4)26(30)12-7-2/h1,7,20-23,25-27,29-31H,2,8-19H2,3-5H3/b24-20-/t21-,22-,23-,25-,26-,27-/m1/s1

InChIKey

CCVKYWJWZCYIDR-VTXHKBTASA-N

Compound name

(4R,5R,10R,11R,13R,16R,18Z)-18-(chloromethylidene)-5,11,13-trimethyltricos-1-en-22-yne-4,10,16-triol

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]+	455.32866	215.1
[M+Na]+	477.31060	216.1
[M-H]-	453.31410	208.7
[M+NH4]+	472.35520	223.1
[M+K]+	493.28454	209.0
[M+H-H2O]+	437.31864	204.3
[M+HCOO]-	499.31958	214.5
[M+CH3COO]-	513.33523	235.6
[M+Na-2H]-	475.29605	202.5
[M]+	454.32083	213.0
[M]-	454.32193	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.32866

215.1

[M+Na]+

477.31060

216.1

[M-H]-

453.31410

208.7

[M+NH4]+

472.35520

223.1

[M+K]+

493.28454

209.0

[M+H-H2O]+

437.31864

204.3

[M+HCOO]-

499.31958

214.5

[M+CH3COO]-

513.33523

235.6

[M+Na-2H]-

475.29605

202.5

[M]+

454.32083

213.0

[M]-

454.32193

213.0

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

Trichophycin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe