PubChemLite - Estatin a (C18H25N5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)C2C(O2)C(=O)O

InChI

InChI=1S/C18H25N5O5/c19-18(20)22-9-5-4-8-21-15(24)12(10-11-6-2-1-3-7-11)23-16(25)13-14(28-13)17(26)27/h1-3,6-7,12-14H,4-5,8-10H2,(H,21,24)(H,23,25)(H,26,27)(H4,19,20,22)/t12-,13?,14?/m0/s1

InChIKey

CDANUSUTFSNLOG-HSBZDZAISA-N

Compound name

3-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-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]+	392.19286	184.8
[M+Na]+	414.17480	186.7
[M-H]-	390.17830	191.0
[M+NH4]+	409.21940	187.8
[M+K]+	430.14874	184.5
[M+H-H2O]+	374.18284	176.0
[M+HCOO]-	436.18378	206.6
[M+CH3COO]-	450.19943	234.7
[M+Na-2H]-	412.16025	184.1
[M]+	391.18503	186.1
[M]-	391.18613	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.19286

184.8

[M+Na]+

414.17480

186.7

[M-H]-

390.17830

191.0

[M+NH4]+

409.21940

187.8

[M+K]+

430.14874

184.5

[M+H-H2O]+

374.18284

176.0

[M+HCOO]-

436.18378

206.6

[M+CH3COO]-

450.19943

234.7

[M+Na-2H]-

412.16025

184.1

[M]+

391.18503

186.1

[M]-

391.18613

186.1

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

Estatin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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