PubChemLite - Aeruginosamide 625 (C32H43N5O6S)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C3=NC(=CS3)C(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(C)(C)C=C

InChI

InChI=1S/C32H43N5O6S/c1-6-32(4,5)35-22(17-20-11-13-21(38)14-12-20)27(39)34-26(19(2)3)30(41)37-16-8-10-25(37)29(40)36-15-7-9-24(36)28-33-23(18-44-28)31(42)43/h6,11-14,18-19,22,24-26,35,38H,1,7-10,15-17H2,2-5H3,(H,34,39)(H,42,43)

InChIKey

RLWFESLDAGBKSF-UHFFFAOYSA-N

Compound name

2-[1-[1-[2-[[3-(4-hydroxyphenyl)-2-(2-methylbut-3-en-2-ylamino)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

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]+	626.30068	243.7
[M+Na]+	648.28262	239.1
[M-H]-	624.28612	250.2
[M+NH4]+	643.32722	244.2
[M+K]+	664.25656	238.4
[M+H-H2O]+	608.29066	237.6
[M+HCOO]-	670.29160	246.1
[M+CH3COO]-	684.30725	263.0
[M+Na-2H]-	646.26807	231.2
[M]+	625.29285	242.6
[M]-	625.29395	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.30068

243.7

[M+Na]+

648.28262

239.1

[M-H]-

624.28612

250.2

[M+NH4]+

643.32722

244.2

[M+K]+

664.25656

238.4

[M+H-H2O]+

608.29066

237.6

[M+HCOO]-

670.29160

246.1

[M+CH3COO]-

684.30725

263.0

[M+Na-2H]-

646.26807

231.2

[M]+

625.29285

242.6

[M]-

625.29395

242.6

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

Aeruginosamide 625

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe