PubChemLite - Fiscpropionate f (C20H37NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C[C@@H](C)C[C@@H](C)[C@@H](C)O)C[C@@H](C)/C=C(\C)/C(=O)NCCC(=O)O

InChI

InChI=1S/C20H37NO4/c1-13(9-14(2)11-16(4)18(6)22)10-15(3)12-17(5)20(25)21-8-7-19(23)24/h12-16,18,22H,7-11H2,1-6H3,(H,21,25)(H,23,24)/b17-12+/t13-,14+,15+,16+,18+/m0/s1

InChIKey

HJAUNTMXTWAWSP-SPPNPTGTSA-N

Compound name

3-[[(E,4R,6S,8R,10R,11R)-11-hydroxy-2,4,6,8,10-pentamethyldodec-2-enoyl]amino]propanoic acid

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]+	356.27953	195.9
[M+Na]+	378.26147	194.9
[M-H]-	354.26497	191.4
[M+NH4]+	373.30607	203.5
[M+K]+	394.23541	193.9
[M+H-H2O]+	338.26951	189.6
[M+HCOO]-	400.27045	190.4
[M+CH3COO]-	414.28610	220.2
[M+Na-2H]-	376.24692	185.1
[M]+	355.27170	196.2
[M]-	355.27280	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.27953

195.9

[M+Na]+

378.26147

194.9

[M-H]-

354.26497

191.4

[M+NH4]+

373.30607

203.5

[M+K]+

394.23541

193.9

[M+H-H2O]+

338.26951

189.6

[M+HCOO]-

400.27045

190.4

[M+CH3COO]-

414.28610

220.2

[M+Na-2H]-

376.24692

185.1

[M]+

355.27170

196.2

[M]-

355.27280

196.2

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

Fiscpropionate f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe