PubChemLite - Tricholide b (C25H43NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H43NO4/c1-6-7-10-19(3)23-13-8-11-21(29-5)15-14-18(2)17-20(4)24(27)26-16-9-12-22(26)25(28)30-23/h17-19,21-23H,6-16H2,1-5H3/b20-17+/t18?,19-,21?,22+,23+/m1/s1

InChIKey

XWYPACJKLTZIII-OXDMWNTHSA-N

Compound name

(3E,12S,15S)-12-[(2R)-hexan-2-yl]-8-methoxy-3,5-dimethyl-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]+	422.32648	205.2
[M+Na]+	444.30842	207.7
[M-H]-	420.31192	206.3
[M+NH4]+	439.35302	213.1
[M+K]+	460.28236	206.0
[M+H-H2O]+	404.31646	202.0
[M+HCOO]-	466.31740	214.4
[M+CH3COO]-	480.33305	224.1
[M+Na-2H]-	442.29387	196.8
[M]+	421.31865	201.2
[M]-	421.31975	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.32648

205.2

[M+Na]+

444.30842

207.7

[M-H]-

420.31192

206.3

[M+NH4]+

439.35302

213.1

[M+K]+

460.28236

206.0

[M+H-H2O]+

404.31646

202.0

[M+HCOO]-

466.31740

214.4

[M+CH3COO]-

480.33305

224.1

[M+Na-2H]-

442.29387

196.8

[M]+

421.31865

201.2

[M]-

421.31975

201.2

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

Tricholide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe