PubChemLite - Pseudoaeruginosin ns2 (C27H44N6O5)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2C[C@H](C[C@H]2C(=O)NC(CCCN=C(N)N)CO)C

InChI

InChI=1S/C27H44N6O5/c1-3-4-5-8-24(36)32-22(15-19-9-11-21(35)12-10-19)26(38)33-16-18(2)14-23(33)25(37)31-20(17-34)7-6-13-30-27(28)29/h9-12,18,20,22-23,34-35H,3-8,13-17H2,1-2H3,(H,31,37)(H,32,36)(H4,28,29,30)/t18-,20?,22-,23-/m0/s1

InChIKey

FWZWNDYYSSVPMN-JLWWHIBLSA-N

Compound name

(2S,4S)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide

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]+	533.34462	230.8
[M+Na]+	555.32656	226.1
[M-H]-	531.33006	231.9
[M+NH4]+	550.37116	233.2
[M+K]+	571.30050	224.9
[M+H-H2O]+	515.33460	220.4
[M+HCOO]-	577.33554	245.5
[M+CH3COO]-	591.35119	261.2
[M+Na-2H]-	553.31201	220.8
[M]+	532.33679	226.9
[M]-	532.33789	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.34462

230.8

[M+Na]+

555.32656

226.1

[M-H]-

531.33006

231.9

[M+NH4]+

550.37116

233.2

[M+K]+

571.30050

224.9

[M+H-H2O]+

515.33460

220.4

[M+HCOO]-

577.33554

245.5

[M+CH3COO]-

591.35119

261.2

[M+Na-2H]-

553.31201

220.8

[M]+

532.33679

226.9

[M]-

532.33789

226.9

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

Pseudoaeruginosin ns2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe