PubChemLite - Trichophycin b (C24H33ClO4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@H](C/C(=C/Cl)/CC1=CC=CC=C1)O)C[C@@H](C)[C@@H]2CC(=CC(=O)O2)OC

InChI

InChI=1S/C24H33ClO4/c1-17(11-18(2)23-14-22(28-3)15-24(27)29-23)9-10-21(26)13-20(16-25)12-19-7-5-4-6-8-19/h4-8,15-18,21,23,26H,9-14H2,1-3H3/b20-16+/t17-,18-,21-,23+/m1/s1

InChIKey

BANUALHDPUSWKA-QXPVXGLLSA-N

Compound name

(2S)-2-[(E,2R,4R,7R)-9-benzyl-10-chloro-7-hydroxy-4-methyldec-9-en-2-yl]-4-methoxy-2,3-dihydropyran-6-one

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]+	421.21401	204.8
[M+Na]+	443.19595	206.7
[M-H]-	419.19945	208.8
[M+NH4]+	438.24055	213.4
[M+K]+	459.16989	202.5
[M+H-H2O]+	403.20399	197.2
[M+HCOO]-	465.20493	213.3
[M+CH3COO]-	479.22058	225.4
[M+Na-2H]-	441.18140	199.6
[M]+	420.20618	208.3
[M]-	420.20728	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.21401

204.8

[M+Na]+

443.19595

206.7

[M-H]-

419.19945

208.8

[M+NH4]+

438.24055

213.4

[M+K]+

459.16989

202.5

[M+H-H2O]+

403.20399

197.2

[M+HCOO]-

465.20493

213.3

[M+CH3COO]-

479.22058

225.4

[M+Na-2H]-

441.18140

199.6

[M]+

420.20618

208.3

[M]-

420.20728

208.3

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

Trichophycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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