CID 445085

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

Structural Information

Molecular Formula
C17H27N2O8P
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1505 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.