PubChemLite - Curacin d (C22H33NOS)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]1C2=NC(CS2)/C=C\CC/C=C/C=C/CCC(CC=C)OC

InChI

InChI=1S/C22H33NOS/c1-4-13-20(24-3)15-12-10-8-6-5-7-9-11-14-19-17-25-22(23-19)21-16-18(21)2/h4-6,8,10-11,14,18-21H,1,7,9,12-13,15-17H2,2-3H3/b6-5+,10-8+,14-11-/t18-,19?,20?,21+/m0/s1

InChIKey

SSJXRCYFOOLEKV-RDTKOLQBSA-N

Compound name

4-[(1Z,5E,7E)-11-methoxytetradeca-1,5,7,13-tetraenyl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole

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]+	360.23555	188.3
[M+Na]+	382.21749	194.0
[M-H]-	358.22099	192.7
[M+NH4]+	377.26209	197.8
[M+K]+	398.19143	186.0
[M+H-H2O]+	342.22553	180.2
[M+HCOO]-	404.22647	202.0
[M+CH3COO]-	418.24212	216.9
[M+Na-2H]-	380.20294	181.9
[M]+	359.22772	194.4
[M]-	359.22882	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.23555

188.3

[M+Na]+

382.21749

194.0

[M-H]-

358.22099

192.7

[M+NH4]+

377.26209

197.8

[M+K]+

398.19143

186.0

[M+H-H2O]+

342.22553

180.2

[M+HCOO]-

404.22647

202.0

[M+CH3COO]-

418.24212

216.9

[M+Na-2H]-

380.20294

181.9

[M]+

359.22772

194.4

[M]-

359.22882

194.4

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

Curacin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe