PubChemLite - Estatin b (C18H25N5O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(C(=O)NCCCCN=C(N)N)NC(=O)C2C(O2)C(=O)O)O

InChI

InChI=1S/C18H25N5O6/c19-18(20)22-8-2-1-7-21-15(25)12(9-10-3-5-11(24)6-4-10)23-16(26)13-14(29-13)17(27)28/h3-6,12-14,24H,1-2,7-9H2,(H,21,25)(H,23,26)(H,27,28)(H4,19,20,22)

InChIKey

IVRMXEFFYRZNCU-UHFFFAOYSA-N

Compound name

3-[[1-[4-(diaminomethylideneamino)butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-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]+	408.18776	192.1
[M+Na]+	430.16970	195.7
[M+NH4]+	425.21430	193.8
[M+K]+	446.14364	197.2
[M-H]-	406.17320	200.2
[M+Na-2H]-	428.15515	193.9
[M]+	407.17993	194.9
[M]-	407.18103	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.18776

192.1

[M+Na]+

430.16970

195.7

[M+NH4]+

425.21430

193.8

[M+K]+

446.14364

197.2

[M-H]-

406.17320

200.2

[M+Na-2H]-

428.15515

193.9

[M]+

407.17993

194.9

[M]-

407.18103

194.9

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

Estatin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe