PubChemLite - 147732-56-7 (C30H54N6O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)O

InChI

InChI=1S/C30H54N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27(37)33-22-28(38)35-26(20-24-21-32-23-34-24)29(39)36-25(30(40)41)17-15-16-19-31/h21,23,25-26H,2-20,22,31H2,1H3,(H,32,34)(H,33,37)(H,35,38)(H,36,39)(H,40,41)/t25-,26-/m0/s1

InChIKey

BYUQATUKPXLFLZ-UIOOFZCWSA-N

Compound name

(2S)-6-amino-2-[[(2S)-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic 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]+	579.42288	244.8
[M+Na]+	601.40482	258.4
[M-H]-	577.40832	245.2
[M+NH4]+	596.44942	244.0
[M+K]+	617.37876	234.4
[M+H-H2O]+	561.41286	233.0
[M+HCOO]-	623.41380	234.6
[M+CH3COO]-	637.42945	263.9
[M+Na-2H]-	599.39027	235.2
[M]+	578.41505	230.8
[M]-	578.41615	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.42288

244.8

[M+Na]+

601.40482

258.4

[M-H]-

577.40832

245.2

[M+NH4]+

596.44942

244.0

[M+K]+

617.37876

234.4

[M+H-H2O]+

561.41286

233.0

[M+HCOO]-

623.41380

234.6

[M+CH3COO]-

637.42945

263.9

[M+Na-2H]-

599.39027

235.2

[M]+

578.41505

230.8

[M]-

578.41615

230.8

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

147732-56-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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