PubChemLite - Palau'imide (C25H36N2O4)

Structural Information

Molecular Formula

SMILES

CCCCC(C)C(=O)N[C@@H](C(C)C)C(=O)N1[C@H](C(=C(C1=O)C)OC)CC2=CC=CC=C2

InChI

InChI=1S/C25H36N2O4/c1-7-8-12-17(4)23(28)26-21(16(2)3)25(30)27-20(15-19-13-10-9-11-14-19)22(31-6)18(5)24(27)29/h9-11,13-14,16-17,20-21H,7-8,12,15H2,1-6H3,(H,26,28)/t17?,20-,21-/m0/s1

InChIKey

HMXDFLALTRZBII-FUKGKQRISA-N

Compound name

N-[(2S)-1-[(2S)-2-benzyl-3-methoxy-4-methyl-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylhexanamide

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]+	429.27480	208.6
[M+Na]+	451.25674	211.2
[M-H]-	427.26024	213.3
[M+NH4]+	446.30134	218.6
[M+K]+	467.23068	208.6
[M+H-H2O]+	411.26478	200.1
[M+HCOO]-	473.26572	224.8
[M+CH3COO]-	487.28137	236.2
[M+Na-2H]-	449.24219	199.9
[M]+	428.26697	212.8
[M]-	428.26807	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.27480

208.6

[M+Na]+

451.25674

211.2

[M-H]-

427.26024

213.3

[M+NH4]+

446.30134

218.6

[M+K]+

467.23068

208.6

[M+H-H2O]+

411.26478

200.1

[M+HCOO]-

473.26572

224.8

[M+CH3COO]-

487.28137

236.2

[M+Na-2H]-

449.24219

199.9

[M]+

428.26697

212.8

[M]-

428.26807

212.8

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

Palau'imide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe