PubChemLite - Moiramide b (C25H31N3O5)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](C(=O)NC1=O)C)C2=CC=CC=C2

InChI

InChI=1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1

InChIKey

WMLLJSBRSSYYPT-PQUJRENYSA-N

Compound name

(2E,4E)-N-[(1S)-3-[[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]amino]-3-oxo-1-phenylpropyl]hexa-2,4-dienamide

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]+	454.23366	209.8
[M+Na]+	476.21560	212.9
[M+NH4]+	471.26020	210.2
[M+K]+	492.18954	212.8
[M-H]-	452.21910	207.8
[M+Na-2H]-	474.20105	208.1
[M]+	453.22583	208.5
[M]-	453.22693	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.23366

209.8

[M+Na]+

476.21560

212.9

[M+NH4]+

471.26020

210.2

[M+K]+

492.18954

212.8

[M-H]-

452.21910

207.8

[M+Na-2H]-

474.20105

208.1

[M]+

453.22583

208.5

[M]-

453.22693

208.5

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

Moiramide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe