PubChemLite - Matlystatin f (C27H44N6O6)

Structural Information

Molecular Formula

SMILES

CCCCCC(CC(=O)N[O-])C(=O)N1C(CCCN1)C(=O)NC(C2=CC=[N+]3N2CCCC3C(=O)O)C(C)CC

InChI

InChI=1S/C27H44N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)33-21(11-8-14-28-33)25(35)29-24(18(3)5-2)20-13-16-32-22(27(37)38)12-9-15-31(20)32/h13,16,18-19,21-22,24,28H,4-12,14-15,17H2,1-3H3,(H3-,29,30,34,35,37,38,39)

InChIKey

XRVWEWLMRRABGU-UHFFFAOYSA-N

Compound name

1-[2-methyl-1-[[2-[2-[2-(oxidoamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]butyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-4-ium-5-carboxylic 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]+	549.33948	227.0
[M+Na]+	571.32142	220.8
[M-H]-	547.32492	222.9
[M+NH4]+	566.36602	224.8
[M+K]+	587.29536	213.6
[M+H-H2O]+	531.32946	221.9
[M+HCOO]-	593.33040	228.4
[M+CH3COO]-	607.34605	241.9
[M+Na-2H]-	569.30687	220.7
[M]+	548.33165	218.3
[M]-	548.33275	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.33948

227.0

[M+Na]+

571.32142

220.8

[M-H]-

547.32492

222.9

[M+NH4]+

566.36602

224.8

[M+K]+

587.29536

213.6

[M+H-H2O]+

531.32946

221.9

[M+HCOO]-

593.33040

228.4

[M+CH3COO]-

607.34605

241.9

[M+Na-2H]-

569.30687

220.7

[M]+

548.33165

218.3

[M]-

548.33275

218.3

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

Matlystatin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe