CID 395131

Nsc699422

Structural Information

Molecular Formula
C30H38N2O10P2
SMILES
CCOP(=O)(C(C1=CC=C(C=C1)C(NC2=CC=C(C=C2)C(=O)O)P(=O)(OCC)OCC)NC3=CC=C(C=C3)C(=O)O)OCC
InChI
InChI=1S/C30H38N2O10P2/c1-5-39-43(37,40-6-2)27(31-25-17-13-23(14-18-25)29(33)34)21-9-11-22(12-10-21)28(44(38,41-7-3)42-8-4)32-26-19-15-24(16-20-26)30(35)36/h9-20,27-28,31-32H,5-8H2,1-4H3,(H,33,34)(H,35,36)
InChIKey
VUZJCUFHVIDLGZ-UHFFFAOYSA-N
Compound name
4-[[[4-[(4-carboxyanilino)-diethoxyphosphorylmethyl]phenyl]-diethoxyphosphorylmethyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.2002 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.20748 245.8
[M+Na]+ 671.18942 241.8
[M-H]- 647.19292 248.6
[M+NH4]+ 666.23402 221.8
[M+K]+ 687.16336 244.3
[M+H-H2O]+ 631.19746 229.7
[M+HCOO]- 693.19840 229.7
[M+CH3COO]- 707.21405 270.7
[M+Na-2H]- 669.17487 241.4
[M]+ 648.19965 251.7
[M]- 648.20075 251.7
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.