PubChemLite - N-(17-hydroxy-9z,12z,15z-octadecatrienoyl) glutamine (C23H38N2O5)

Structural Information

Molecular Formula

SMILES

CC(/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O)O

InChI

InChI=1S/C23H38N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,13,15,19-20,26H,4-6,8,10-12,14,16-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-,15-13-/t19?,20-/m0/s1

InChIKey

YDUZXFXPORORCL-RXMDRCAOSA-N

Compound name

(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic 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]+	423.28536	209.0
[M+Na]+	445.26730	219.7
[M-H]-	421.27080	209.2
[M+NH4]+	440.31190	210.4
[M+K]+	461.24124	213.2
[M+H-H2O]+	405.27534	203.0
[M+HCOO]-	467.27628	207.8
[M+CH3COO]-	481.29193	229.4
[M+Na-2H]-	443.25275	202.0
[M]+	422.27753	201.3
[M]-	422.27863	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.28536

209.0

[M+Na]+

445.26730

219.7

[M-H]-

421.27080

209.2

[M+NH4]+

440.31190

210.4

[M+K]+

461.24124

213.2

[M+H-H2O]+

405.27534

203.0

[M+HCOO]-

467.27628

207.8

[M+CH3COO]-

481.29193

229.4

[M+Na-2H]-

443.25275

202.0

[M]+

422.27753

201.3

[M]-

422.27863

201.3

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

N-(17-hydroxy-9z,12z,15z-octadecatrienoyl) glutamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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