CID 92282619

N-[o-phosphono-pyridoxyl]-isoleucine

Structural Information

Molecular Formula
C14H23N2O7P
SMILES
CC[C@H](C)[C@H](C(=O)O)NCC1=C(C(=NC=C1COP(=O)(O)O)C)O
InChI
InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m0/s1
InChIKey
GZZDWFDWHXPWJK-QPUJVOFHSA-N
Compound name
(2R,3S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1243 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13158 183.5
[M+Na]+ 385.11352 187.0
[M-H]- 361.11702 179.1
[M+NH4]+ 380.15812 191.9
[M+K]+ 401.08746 186.1
[M+H-H2O]+ 345.12156 174.2
[M+HCOO]- 407.12250 202.1
[M+CH3COO]- 421.13815 211.9
[M+Na-2H]- 383.09897 180.0
[M]+ 362.12375 185.7
[M]- 362.12485 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.