CID 449245

6-{4-[hydroxy-(4-nitro-phenoxy)-phosphoryl]-butyrylamino}-hexanoic acid

Structural Information

Molecular Formula
C16H23N2O8P
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCCCCCC(=O)O)O
InChI
InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)
InChIKey
WYHHVZLGTMCKOR-UHFFFAOYSA-N
Compound name
6-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

402.1192 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12648 191.0
[M+Na]+ 425.10842 198.6
[M-H]- 401.11192 193.3
[M+NH4]+ 420.15302 195.2
[M+K]+ 441.08236 188.9
[M+H-H2O]+ 385.11646 183.6
[M+HCOO]- 447.11740 205.7
[M+CH3COO]- 461.13305 212.1
[M+Na-2H]- 423.09387 191.3
[M]+ 402.11865 182.6
[M]- 402.11975 182.6
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

patents stripe