PubChemLite - Aeruginozamide aeg705 (C39H55N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C3=NC(=CS3)C(=O)OC)NC(=O)C(CCC4=CC=CC=C4)N(C(C)(C)C=C)C(C)(C)C=C

InChI

InChI=1S/C39H55N5O5S/c1-10-38(5,6)44(39(7,8)11-2)29(22-21-27-17-13-12-14-18-27)33(45)41-32(26(3)4)36(47)43-24-16-20-31(43)35(46)42-23-15-19-30(42)34-40-28(25-50-34)37(48)49-9/h10-14,17-18,25-26,29-32H,1-2,15-16,19-24H2,3-9H3,(H,41,45)

InChIKey

OQQYLYGWYGQLMT-UHFFFAOYSA-N

Compound name

methyl 2-[1-[1-[2-[[2-[bis(2-methylbut-3-en-2-yl)amino]-4-phenylbutanoyl]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]+	706.39968	265.7
[M+Na]+	728.38162	259.4
[M-H]-	704.38512	274.8
[M+NH4]+	723.42622	264.9
[M+K]+	744.35556	259.5
[M+H-H2O]+	688.38966	259.0
[M+HCOO]-	750.39060	267.9
[M+CH3COO]-	764.40625	283.2
[M+Na-2H]-	726.36707	252.8
[M]+	705.39185	268.5
[M]-	705.39295	268.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.39968

265.7

[M+Na]+

728.38162

259.4

[M-H]-

704.38512

274.8

[M+NH4]+

723.42622

264.9

[M+K]+

744.35556

259.5

[M+H-H2O]+

688.38966

259.0

[M+HCOO]-

750.39060

267.9

[M+CH3COO]-

764.40625

283.2

[M+Na-2H]-

726.36707

252.8

[M]+

705.39185

268.5

[M]-

705.39295

268.5

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

Aeruginozamide aeg705

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe