PubChemLite - N-(17-hydroxy-9,12-octadecadienoyl)-glutamine (C23H40N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H40N2O5/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/h2-3,7,9,19-20,26H,4-6,8,10-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-/t19?,20-/m0/s1

InChIKey

JPDHHIDMPUIHBY-YHIZTDPQSA-N

Compound name

(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]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]+	425.30101	211.2
[M+Na]+	447.28295	221.3
[M-H]-	423.28645	210.6
[M+NH4]+	442.32755	212.3
[M+K]+	463.25689	215.3
[M+H-H2O]+	407.29099	204.2
[M+HCOO]-	469.29193	209.2
[M+CH3COO]-	483.30758	230.8
[M+Na-2H]-	445.26840	203.2
[M]+	424.29318	203.8
[M]-	424.29428	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.30101

211.2

[M+Na]+

447.28295

221.3

[M-H]-

423.28645

210.6

[M+NH4]+

442.32755

212.3

[M+K]+

463.25689

215.3

[M+H-H2O]+

407.29099

204.2

[M+HCOO]-

469.29193

209.2

[M+CH3COO]-

483.30758

230.8

[M+Na-2H]-

445.26840

203.2

[M]+

424.29318

203.8

[M]-

424.29428

203.8

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

N-(17-hydroxy-9,12-octadecadienoyl)-glutamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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