PubChemLite - Aeruginozamide aeg667 (C35H49N5O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H49N5O6S/c1-8-35(4,5)38(6)26(18-15-23-13-16-24(41)17-14-23)30(42)37-29(22(2)3)33(44)40-20-10-12-28(40)32(43)39-19-9-11-27(39)31-36-25(21-47-31)34(45)46-7/h8,13-14,16-17,21-22,26-29,41H,1,9-12,15,18-20H2,2-7H3,(H,37,42)

InChIKey

SYTOPCOPUFZYMK-UHFFFAOYSA-N

Compound name

methyl 2-[1-[1-[2-[[4-(4-hydroxyphenyl)-2-[methyl(2-methylbut-3-en-2-yl)amino]butanoyl]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]+	668.34761	255.4
[M+Na]+	690.32955	250.2
[M-H]-	666.33305	264.0
[M+NH4]+	685.37415	255.6
[M+K]+	706.30349	250.9
[M+H-H2O]+	650.33759	248.8
[M+HCOO]-	712.33853	258.8
[M+CH3COO]-	726.35418	274.7
[M+Na-2H]-	688.31500	241.6
[M]+	667.33978	258.1
[M]-	667.34088	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.34761

255.4

[M+Na]+

690.32955

250.2

[M-H]-

666.33305

264.0

[M+NH4]+

685.37415

255.6

[M+K]+

706.30349

250.9

[M+H-H2O]+

650.33759

248.8

[M+HCOO]-

712.33853

258.8

[M+CH3COO]-

726.35418

274.7

[M+Na-2H]-

688.31500

241.6

[M]+

667.33978

258.1

[M]-

667.34088

258.1

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

Aeruginozamide aeg667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe