PubChemLite - Pseudanabaena galeata peptide 638 (C28H46N8O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H46N8O7S/c1-17(2)14-19(29)24(38)36-22(15-18-8-5-4-6-9-18)25(39)33-16-23(37)34-20(11-13-44(3)43)26(40)35-21(27(41)42)10-7-12-32-28(30)31/h4-6,8-9,17,19-22H,7,10-16,29H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)(H,36,38)(H,41,42)(H4,30,31,32)

InChIKey

DWVSIQJXCNITJA-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylsulfinylbutanoyl]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]+	639.32832	252.2
[M+Na]+	661.31026	253.0
[M-H]-	637.31376	255.3
[M+NH4]+	656.35486	255.8
[M+K]+	677.28420	250.0
[M+H-H2O]+	621.31830	233.0
[M+HCOO]-	683.31924	256.6
[M+CH3COO]-	697.33489	287.7
[M+Na-2H]-	659.29571	290.4
[M]+	638.32049	296.6
[M]-	638.32159	296.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.32832

252.2

[M+Na]+

661.31026

253.0

[M-H]-

637.31376

255.3

[M+NH4]+

656.35486

255.8

[M+K]+

677.28420

250.0

[M+H-H2O]+

621.31830

233.0

[M+HCOO]-

683.31924

256.6

[M+CH3COO]-

697.33489

287.7

[M+Na-2H]-

659.29571

290.4

[M]+

638.32049

296.6

[M]-

638.32159

296.6

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

Pseudanabaena galeata peptide 638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe