PubChemLite - Aeruginosamide 671 (C37H45N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)N4CCCC4C5=NC(=CS5)C(=O)OC

InChI

InChI=1S/C37H45N5O5S/c1-5-37(2,3)40-27(22-25-14-8-6-9-15-25)32(43)38-28(23-26-16-10-7-11-17-26)34(44)42-21-13-19-31(42)35(45)41-20-12-18-30(41)33-39-29(24-48-33)36(46)47-4/h5-11,14-17,24,27-28,30-31,40H,1,12-13,18-23H2,2-4H3,(H,38,43)

InChIKey

IIMKUAKIRYOISV-UHFFFAOYSA-N

Compound name

methyl 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-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]+	672.32143	254.8
[M+Na]+	694.30337	250.0
[M-H]-	670.30687	266.1
[M+NH4]+	689.34797	254.1
[M+K]+	710.27731	248.0
[M+H-H2O]+	654.31141	246.3
[M+HCOO]-	716.31235	260.5
[M+CH3COO]-	730.32800	271.4
[M+Na-2H]-	692.28882	243.4
[M]+	671.31360	254.8
[M]-	671.31470	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.32143

254.8

[M+Na]+

694.30337

250.0

[M-H]-

670.30687

266.1

[M+NH4]+

689.34797

254.1

[M+K]+

710.27731

248.0

[M+H-H2O]+

654.31141

246.3

[M+HCOO]-

716.31235

260.5

[M+CH3COO]-

730.32800

271.4

[M+Na-2H]-

692.28882

243.4

[M]+

671.31360

254.8

[M]-

671.31470

254.8

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

Aeruginosamide 671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe