PubChemLite - Ypaoamide b (C23H38N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]1C=CC(=O)N1C(=O)/C=C(\CCNC(=O)CCCCC(C)(C)C)/OC

InChI

InChI=1S/C23H38N2O4/c1-17(2)15-18-10-11-21(27)25(18)22(28)16-19(29-6)12-14-24-20(26)9-7-8-13-23(3,4)5/h10-11,16-18H,7-9,12-15H2,1-6H3,(H,24,26)/b19-16+/t18-/m1/s1

InChIKey

VKIGEMQNRQJTHS-CQGUWYRNSA-N

Compound name

N-[(E)-3-methoxy-5-[(2S)-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6,6-dimethylheptanamide

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]+	407.29045	205.5
[M+Na]+	429.27239	207.3
[M-H]-	405.27589	206.3
[M+NH4]+	424.31699	216.7
[M+K]+	445.24633	204.8
[M+H-H2O]+	389.28043	198.2
[M+HCOO]-	451.28137	220.6
[M+CH3COO]-	465.29702	229.2
[M+Na-2H]-	427.25784	199.2
[M]+	406.28262	210.0
[M]-	406.28372	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.29045

205.5

[M+Na]+

429.27239

207.3

[M-H]-

405.27589

206.3

[M+NH4]+

424.31699

216.7

[M+K]+

445.24633

204.8

[M+H-H2O]+

389.28043

198.2

[M+HCOO]-

451.28137

220.6

[M+CH3COO]-

465.29702

229.2

[M+Na-2H]-

427.25784

199.2

[M]+

406.28262

210.0

[M]-

406.28372

210.0

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

Ypaoamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe