PubChemLite - Tricholide a (C24H41NO4)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](C)[C@@H]1CCCC(CCC(/C=C/C(=O)N2CCC[C@H]2C(=O)O1)C)OC

InChI

InChI=1S/C24H41NO4/c1-5-6-9-19(3)22-12-7-10-20(28-4)15-13-18(2)14-16-23(26)25-17-8-11-21(25)24(27)29-22/h14,16,18-22H,5-13,15,17H2,1-4H3/b16-14+/t18?,19-,20?,21+,22+/m1/s1

InChIKey

BWNYFNVEJYUZSV-RCKKMSNXSA-N

Compound name

(3E,12S,15S)-12-[(2R)-hexan-2-yl]-8-methoxy-5-methyl-13-oxa-1-azabicyclo[13.3.0]octadec-3-ene-2,14-dione

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]+	408.31084	201.1
[M+Na]+	430.29278	203.0
[M-H]-	406.29628	201.9
[M+NH4]+	425.33738	209.2
[M+K]+	446.26672	201.5
[M+H-H2O]+	390.30082	197.6
[M+HCOO]-	452.30176	210.6
[M+CH3COO]-	466.31741	219.9
[M+Na-2H]-	428.27823	193.7
[M]+	407.30301	196.2
[M]-	407.30411	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.31084

201.1

[M+Na]+

430.29278

203.0

[M-H]-

406.29628

201.9

[M+NH4]+

425.33738

209.2

[M+K]+

446.26672

201.5

[M+H-H2O]+

390.30082

197.6

[M+HCOO]-

452.30176

210.6

[M+CH3COO]-

466.31741

219.9

[M+Na-2H]-

428.27823

193.7

[M]+

407.30301

196.2

[M]-

407.30411

196.2

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

Tricholide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe