PubChemLite - Micropeptin kt636 (C19H33N4O14S3)

Structural Information

Molecular Formula

SMILES

CC(C(C1=CC(=C(C=C1)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C(CCCN=C(N)N)[N+](C)(C)C

InChI

InChI=1S/C19H32N4O14S3/c1-12(35-18(24)15(23(2,3)4)6-5-9-22-19(20)21)17(37-40(31,32)33)13-7-8-16(36-39(28,29)30)14(10-13)11-34-38(25,26)27/h7-8,10,12,15,17H,5-6,9,11H2,1-4H3,(H6-,20,21,22,25,26,27,28,29,30,31,32,33)/p+1

InChIKey

XIQDCHGBWAVHIQ-UHFFFAOYSA-O

Compound name

[5-(diaminomethylideneamino)-1-oxo-1-[1-sulfooxy-1-[4-sulfooxy-3-(sulfooxymethyl)phenyl]propan-2-yl]oxypentan-2-yl]-trimethylazanium

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]+	638.12282	200.3
[M+Na]+	660.10476	203.5
[M-H]-	636.10826	211.8
[M+NH4]+	655.14936	209.6
[M+K]+	676.07870	198.3
[M+H-H2O]+	620.11280	190.0
[M+HCOO]-	682.11374	205.7
[M+CH3COO]-	696.12939	251.4
[M+Na-2H]-	658.09021	236.3
[M]+	637.11499	200.5
[M]-	637.11609	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.12282

200.3

[M+Na]+

660.10476

203.5

[M-H]-

636.10826

211.8

[M+NH4]+

655.14936

209.6

[M+K]+

676.07870

198.3

[M+H-H2O]+

620.11280

190.0

[M+HCOO]-

682.11374

205.7

[M+CH3COO]-

696.12939

251.4

[M+Na-2H]-

658.09021

236.3

[M]+

637.11499

200.5

[M]-

637.11609

200.5

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

Micropeptin kt636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe