PubChemLite - 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)pyridin-4-yl]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]+	391.10134	183.3
[M+Na]+	413.08328	185.9
[M-H]-	389.08678	180.0
[M+NH4]+	408.12788	190.0
[M+K]+	429.05722	186.1
[M+H-H2O]+	373.09132	172.9
[M+HCOO]-	435.09226	205.6
[M+CH3COO]-	449.10791	221.7
[M+Na-2H]-	411.06873	181.3
[M]+	390.09351	184.0
[M]-	390.09461	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.10134

183.3

[M+Na]+

413.08328

185.9

[M-H]-

389.08678

180.0

[M+NH4]+

408.12788

190.0

[M+K]+

429.05722

186.1

[M+H-H2O]+

373.09132

172.9

[M+HCOO]-

435.09226

205.6

[M+CH3COO]-

449.10791

221.7

[M+Na-2H]-

411.06873

181.3

[M]+

390.09351

184.0

[M]-

390.09461

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