PubChemLite - Matlystatin a (C27H47N5O8S)

Structural Information

Molecular Formula

SMILES

CCCCCC(CC(=O)NO)C(=O)N1C(CCCN1)C(=O)NC(C(C)CC)C(=O)CCSC[C@@H](C(=O)O)NC(=O)C

InChI

InChI=1S/C27H47N5O8S/c1-5-7-8-10-19(15-23(35)31-40)26(37)32-21(11-9-13-28-32)25(36)30-24(17(3)6-2)22(34)12-14-41-16-20(27(38)39)29-18(4)33/h17,19-21,24,28,40H,5-16H2,1-4H3,(H,29,33)(H,30,36)(H,31,35)(H,38,39)/t17?,19?,20-,21?,24?/m0/s1

InChIKey

FKOLSKSZEQBBHL-IKXKWNMQSA-N

Compound name

(2R)-2-acetamido-3-[4-[[2-[2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-5-methyl-3-oxoheptyl]sulfanylpropanoic 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]+	602.32178	242.9
[M+Na]+	624.30372	254.8
[M-H]-	600.30722	250.4
[M+NH4]+	619.34832	251.9
[M+K]+	640.27766	249.5
[M+H-H2O]+	584.31176	244.5
[M+HCOO]-	646.31270	230.5
[M+CH3COO]-	660.32835	263.1
[M+Na-2H]-	622.28917	232.1
[M]+	601.31395	235.5
[M]-	601.31505	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.32178

242.9

[M+Na]+

624.30372

254.8

[M-H]-

600.30722

250.4

[M+NH4]+

619.34832

251.9

[M+K]+

640.27766

249.5

[M+H-H2O]+

584.31176

244.5

[M+HCOO]-

646.31270

230.5

[M+CH3COO]-

660.32835

263.1

[M+Na-2H]-

622.28917

232.1

[M]+

601.31395

235.5

[M]-

601.31505

235.5

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

Matlystatin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe