PubChemLite - Aeruginozamide aeg657 (C36H43N5O5S)

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)O

InChI

InChI=1S/C36H43N5O5S/c1-4-36(2,3)39-26(21-24-13-7-5-8-14-24)31(42)37-27(22-25-15-9-6-10-16-25)33(43)41-20-12-18-30(41)34(44)40-19-11-17-29(40)32-38-28(23-47-32)35(45)46/h4-10,13-16,23,26-27,29-30,39H,1,11-12,17-22H2,2-3H3,(H,37,42)(H,45,46)

InChIKey

LPWPMGUNOGYLFZ-UHFFFAOYSA-N

Compound name

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-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]+	658.30574	249.4
[M+Na]+	680.28768	244.4
[M-H]-	656.29118	259.5
[M+NH4]+	675.33228	248.5
[M+K]+	696.26162	242.1
[M+H-H2O]+	640.29572	241.3
[M+HCOO]-	702.29666	254.0
[M+CH3COO]-	716.31231	267.6
[M+Na-2H]-	678.27313	238.3
[M]+	657.29791	247.5
[M]-	657.29901	247.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.30574

249.4

[M+Na]+

680.28768

244.4

[M-H]-

656.29118

259.5

[M+NH4]+

675.33228

248.5

[M+K]+

696.26162

242.1

[M+H-H2O]+

640.29572

241.3

[M+HCOO]-

702.29666

254.0

[M+CH3COO]-

716.31231

267.6

[M+Na-2H]-

678.27313

238.3

[M]+

657.29791

247.5

[M]-

657.29901

247.5

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

Aeruginozamide aeg657

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe