PubChemLite - Nala (C23H37NO3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)C(=O)O

InChI

InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1

InChIKey

ZECSOKFEQQDUCP-GDYZQIPQSA-N

Compound name

(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	376.28462	202.0
[M+Na]+	398.26656	202.2
[M-H]-	374.27006	198.1
[M+NH4]+	393.31116	207.0
[M+K]+	414.24050	196.0
[M+H-H2O]+	358.27460	194.5
[M+HCOO]-	420.27554	213.7
[M+CH3COO]-	434.29119	220.5
[M+Na-2H]-	396.25201	196.3
[M]+	375.27679	204.7
[M]-	375.27789	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.28462

202.0

[M+Na]+

398.26656

202.2

[M-H]-

374.27006

198.1

[M+NH4]+

393.31116

207.0

[M+K]+

414.24050

196.0

[M+H-H2O]+

358.27460

194.5

[M+HCOO]-

420.27554

213.7

[M+CH3COO]-

434.29119

220.5

[M+Na-2H]-

396.25201

196.3

[M]+

375.27679

204.7

[M]-

375.27789

204.7

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

Nala

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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