CID 369439

Nsc641209

Structural Information

Molecular Formula
C19H22NO9P
SMILES
COC(=O)C(C(C1=C(C=C(C=C1O)O)O)P(=O)(OC)OC)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H22NO9P/c1-27-19(25)16(20-18(24)11-7-5-4-6-8-11)17(30(26,28-2)29-3)15-13(22)9-12(21)10-14(15)23/h4-10,16-17,21-23H,1-3H3,(H,20,24)
InChIKey
DPXHLJYLCMEQPX-UHFFFAOYSA-N
Compound name
methyl 2-benzamido-3-dimethoxyphosphoryl-3-(2,4,6-trihydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.1032 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.11048 196.2
[M+Na]+ 462.09242 198.5
[M-H]- 438.09592 197.6
[M+NH4]+ 457.13702 202.7
[M+K]+ 478.06636 199.4
[M+H-H2O]+ 422.10046 185.6
[M+HCOO]- 484.10140 216.8
[M+CH3COO]- 498.11705 225.8
[M+Na-2H]- 460.07787 192.9
[M]+ 439.10265 200.3
[M]- 439.10375 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.