Plpgh (C13H19N4O8P)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=C1O)/C=N/NC(=O)CC[C@@H](C(=O)O)N)COP(=O)(O)O

InChI

InChI=1S/C13H19N4O8P/c1-7-12(19)9(8(4-15-7)6-25-26(22,23)24)5-16-17-11(18)3-2-10(14)13(20)21/h4-5,10,19H,2-3,6,14H2,1H3,(H,17,18)(H,20,21)(H2,22,23,24)/b16-5+/t10-/m0/s1

InChIKey

NAWSLINTBVUWDC-VIMFPOPESA-N

Compound name

(2S)-2-amino-5-[(2E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]hydrazinyl]-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]+	391.101336	183.3
[M+Na]+	413.083278	185.9
[M-H]-	389.086784	180.0
[M+NH4]+	408.127883	190.0
[M+K]+	429.057218	186.1
[M+H-H2O]+	373.091320	172.9
[M+HCOO]-	435.092261	205.6
[M+CH3COO]-	449.107911	221.7
[M+Na-2H]-	411.068726	181.3
[M]+	390.09351142	184.0
[M]-	390.09460858	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.101336

183.3

[M+Na]+

413.083278

185.9

[M-H]-

389.086784

180.0

[M+NH4]+

408.127883

190.0

[M+K]+

429.057218

186.1

[M+H-H2O]+

373.091320

172.9

[M+HCOO]-

435.092261

205.6

[M+CH3COO]-

449.107911

221.7

[M+Na-2H]-

411.068726

181.3

[M]+

390.09351142

184.0

[M]-

390.09460858

184.0

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

Plpgh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe