PubChemLite - Aeruginosamide 639 (C33H45N5O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H45N5O6S/c1-7-33(4,5)36-23(18-21-12-14-22(39)15-13-21)28(40)35-27(20(2)3)31(42)38-17-9-11-26(38)30(41)37-16-8-10-25(37)29-34-24(19-45-29)32(43)44-6/h7,12-15,19-20,23,25-27,36,39H,1,8-11,16-18H2,2-6H3,(H,35,40)

InChIKey

SGQDBLJQURGTKN-UHFFFAOYSA-N

Compound name

methyl 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-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]+	640.31638	248.7
[M+Na]+	662.29832	244.1
[M-H]-	638.30182	256.2
[M+NH4]+	657.34292	249.3
[M+K]+	678.27226	243.8
[M+H-H2O]+	622.30636	242.1
[M+HCOO]-	684.30730	252.1
[M+CH3COO]-	698.32295	266.8
[M+Na-2H]-	660.28377	235.9
[M]+	639.30855	249.4
[M]-	639.30965	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.31638

248.7

[M+Na]+

662.29832

244.1

[M-H]-

638.30182

256.2

[M+NH4]+

657.34292

249.3

[M+K]+

678.27226

243.8

[M+H-H2O]+

622.30636

242.1

[M+HCOO]-

684.30730

252.1

[M+CH3COO]-

698.32295

266.8

[M+Na-2H]-

660.28377

235.9

[M]+

639.30855

249.4

[M]-

639.30965

249.4

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

Aeruginosamide 639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe