PubChemLite - 138405-01-3 (C31H47N3O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CCC(=O)NCC(CNC(=O)CCC2CCCCC2)OC(=O)CNC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C31H47N3O6/c35-28(18-16-24-10-4-1-5-11-24)32-20-27(21-33-29(36)19-17-25-12-6-2-7-13-25)40-30(37)22-34-31(38)39-23-26-14-8-3-9-15-26/h3,8-9,14-15,24-25,27H,1-2,4-7,10-13,16-23H2,(H,32,35)(H,33,36)(H,34,38)

InChIKey

GFRVVSYNIUQWKE-UHFFFAOYSA-N

Compound name

1,3-bis(3-cyclohexylpropanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate

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]+	558.35378	233.3
[M+Na]+	580.33572	223.9
[M-H]-	556.33922	237.2
[M+NH4]+	575.38032	234.0
[M+K]+	596.30966	222.4
[M+H-H2O]+	540.34376	221.4
[M+HCOO]-	602.34470	244.5
[M+CH3COO]-	616.36035	256.5
[M+Na-2H]-	578.32117	226.5
[M]+	557.34595	227.2
[M]-	557.34705	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.35378

233.3

[M+Na]+

580.33572

223.9

[M-H]-

556.33922

237.2

[M+NH4]+

575.38032

234.0

[M+K]+

596.30966

222.4

[M+H-H2O]+

540.34376

221.4

[M+HCOO]-

602.34470

244.5

[M+CH3COO]-

616.36035

256.5

[M+Na-2H]-

578.32117

226.5

[M]+

557.34595

227.2

[M]-

557.34705

227.2

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

138405-01-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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