PubChemLite - Amyloid p-in-1 (C30H44N2O14)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](N(C1)C(=O)CCCCC(=O)N2CCC[C@@H]2C(=O)OCOC(=O)OC3CCOCC3)C(=O)OCOC(=O)OC4CCOCC4

InChI

InChI=1S/C30H44N2O14/c33-25(31-13-3-5-23(31)27(35)41-19-43-29(37)45-21-9-15-39-16-10-21)7-1-2-8-26(34)32-14-4-6-24(32)28(36)42-20-44-30(38)46-22-11-17-40-18-12-22/h21-24H,1-20H2/t23-,24-/m1/s1

InChIKey

KSKLDMGKWDUQCT-DNQXCXABSA-N

Compound name

oxan-4-yloxycarbonyloxymethyl (2R)-1-[6-[(2R)-2-(oxan-4-yloxycarbonyloxymethoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate

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]+	657.28652	235.9
[M+Na]+	679.26846	226.6
[M-H]-	655.27196	242.8
[M+NH4]+	674.31306	231.1
[M+K]+	695.24240	233.2
[M+H-H2O]+	639.27650	227.5
[M+HCOO]-	701.27744	238.1
[M+CH3COO]-	715.29309	259.5
[M+Na-2H]-	677.25391	224.7
[M]+	656.27869	237.4
[M]-	656.27979	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.28652

235.9

[M+Na]+

679.26846

226.6

[M-H]-

655.27196

242.8

[M+NH4]+

674.31306

231.1

[M+K]+

695.24240

233.2

[M+H-H2O]+

639.27650

227.5

[M+HCOO]-

701.27744

238.1

[M+CH3COO]-

715.29309

259.5

[M+Na-2H]-

677.25391

224.7

[M]+

656.27869

237.4

[M]-

656.27979

237.4

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

Amyloid p-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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