CID 445085

N-pyridoxyl-7-keto-8-aminopelargonic acid-5'-monophosphate

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=C1O)CN[C@@H](C)C(=O)CCCCCC(=O)O)COP(=O)(O)O

InChI

InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1

InChIKey

YXEXNGWPUWJMIT-NSHDSACASA-N

Compound name

(8S)-8-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-7-oxononanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 418.1505 Da
Monoisotopic Mass: -2.6
XlogP (predicted)

Profile

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]+	419.15778	196.8
[M+Na]+	441.13972	199.0
[M-H]-	417.14322	191.9
[M+NH4]+	436.18432	202.8
[M+K]+	457.11366	197.8
[M+H-H2O]+	401.14776	186.9
[M+HCOO]-	463.14870	214.8
[M+CH3COO]-	477.16435	222.3
[M+Na-2H]-	439.12517	192.4
[M]+	418.14995	200.9
[M]-	418.15105	200.9

Literature stripe

Patent stripe