PubChemLite - Pseudanabaena galeata peptide 725 (C31H51N9O8S)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CO)N

InChI

InChI=1S/C31H51N9O8S/c1-18(2)14-23(39-26(43)20(32)17-41)29(46)40-24(15-19-8-5-4-6-9-19)27(44)36-16-25(42)37-21(11-13-49-3)28(45)38-22(30(47)48)10-7-12-35-31(33)34/h4-6,8-9,18,20-24,41H,7,10-17,32H2,1-3H3,(H,36,44)(H,37,42)(H,38,45)(H,39,43)(H,40,46)(H,47,48)(H4,33,34,35)

InChIKey

HNXOOQJRISFLIX-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

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]+	710.36543	265.1
[M+Na]+	732.34737	264.3
[M-H]-	708.35087	268.4
[M+NH4]+	727.39197	268.2
[M+K]+	748.32131	262.7
[M+H-H2O]+	692.35541	245.0
[M+HCOO]-	754.35635	268.6
[M+CH3COO]-	768.37200	300.9
[M+Na-2H]-	730.33282	305.2
[M]+	709.35760	308.7
[M]-	709.35870	308.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

710.36543

265.1

[M+Na]+

732.34737

264.3

[M-H]-

708.35087

268.4

[M+NH4]+

727.39197

268.2

[M+K]+

748.32131

262.7

[M+H-H2O]+

692.35541

245.0

[M+HCOO]-

754.35635

268.6

[M+CH3COO]-

768.37200

300.9

[M+Na-2H]-

730.33282

305.2

[M]+

709.35760

308.7

[M]-

709.35870

308.7

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

Pseudanabaena galeata peptide 725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe