Epitalon (C14H22N4O9)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N

InChI

InChI=1S/C14H22N4O9/c1-6(15)12(25)17-7(2-3-9(19)20)14(27)18-8(4-10(21)22)13(26)16-5-11(23)24/h6-8H,2-5,15H2,1H3,(H,16,26)(H,17,25)(H,18,27)(H,19,20)(H,21,22)(H,23,24)/t6-,7-,8-/m0/s1

InChIKey

HGHOBRRUMWJWCU-FXQIFTODSA-N

Compound name

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	391.145946	189.0
[M+Na]+	413.127888	201.4
[M-H]-	389.131394	203.2
[M+NH4]+	408.172493	195.2
[M+K]+	429.101828	192.0
[M+H-H2O]+	373.135930	188.6
[M+HCOO]-	435.136871	176.5
[M+CH3COO]-	449.152521	226.7
[M+Na-2H]-	411.113336	183.6
[M]+	390.13812142	177.1
[M]-	390.13921858	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.145946

189.0

[M+Na]+

413.127888

201.4

[M-H]-

389.131394

203.2

[M+NH4]+

408.172493

195.2

[M+K]+

429.101828

192.0

[M+H-H2O]+

373.135930

188.6

[M+HCOO]-

435.136871

176.5

[M+CH3COO]-

449.152521

226.7

[M+Na-2H]-

411.113336

183.6

[M]+

390.13812142

177.1

[M]-

390.13921858

177.1

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

Epitalon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe