PubChemLite - Aeruginozamide aeg685 (C38H47N5O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H47N5O5S/c1-6-38(2,3)40-28(23-26-15-9-7-10-16-26)34(44)41(4)32(24-27-17-11-8-12-18-27)36(46)43-22-14-20-31(43)35(45)42-21-13-19-30(42)33-39-29(25-49-33)37(47)48-5/h6-12,15-18,25,28,30-32,40H,1,13-14,19-24H2,2-5H3

InChIKey

SVLMVIDEAOMUDJ-UHFFFAOYSA-N

Compound name

methyl 2-[1-[1-[2-[methyl-[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]+	686.33708	258.5
[M+Na]+	708.31902	253.4
[M-H]-	684.32252	271.0
[M+NH4]+	703.36362	257.8
[M+K]+	724.29296	252.6
[M+H-H2O]+	668.32706	249.9
[M+HCOO]-	730.32800	264.4
[M+CH3COO]-	744.34365	276.6
[M+Na-2H]-	706.30447	246.2
[M]+	685.32925	260.1
[M]-	685.33035	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

686.33708

258.5

[M+Na]+

708.31902

253.4

[M-H]-

684.32252

271.0

[M+NH4]+

703.36362

257.8

[M+K]+

724.29296

252.6

[M+H-H2O]+

668.32706

249.9

[M+HCOO]-

730.32800

264.4

[M+CH3COO]-

744.34365

276.6

[M+Na-2H]-

706.30447

246.2

[M]+

685.32925

260.1

[M]-

685.33035

260.1

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

Aeruginozamide aeg685

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe