PubChemLite - Pseudoaeruginosin ns1 (C27H42N6O5)

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)C=O)C

InChI

InChI=1S/C27H42N6O5/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/h9-12,17-18,20,22-23,35H,3-8,13-16H2,1-2H3,(H,31,37)(H,32,36)(H4,28,29,30)/t18-,20?,22-,23-/m0/s1

InChIKey

ULFMNSXBTYDMFI-JLWWHIBLSA-N

Compound name

(2S,4S)-N-[5-(diaminomethylideneamino)-1-oxopentan-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]+	531.32894	230.6
[M+Na]+	553.31088	226.7
[M-H]-	529.31438	233.2
[M+NH4]+	548.35548	233.7
[M+K]+	569.28482	225.4
[M+H-H2O]+	513.31892	220.0
[M+HCOO]-	575.31986	247.1
[M+CH3COO]-	589.33551	262.4
[M+Na-2H]-	551.29633	221.1
[M]+	530.32111	227.8
[M]-	530.32221	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.32894

230.6

[M+Na]+

553.31088

226.7

[M-H]-

529.31438

233.2

[M+NH4]+

548.35548

233.7

[M+K]+

569.28482

225.4

[M+H-H2O]+

513.31892

220.0

[M+HCOO]-

575.31986

247.1

[M+CH3COO]-

589.33551

262.4

[M+Na-2H]-

551.29633

221.1

[M]+

530.32111

227.8

[M]-

530.32221

227.8

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

Pseudoaeruginosin ns1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe