CID 5470542

Nsc702985

Structural Information

Molecular Formula
C25H28N2O8
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)NCC(C(=O)O)NC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)OC
InChI
InChI=1S/C25H28N2O8/c1-32-19-9-5-16(13-21(19)34-3)7-11-23(28)26-15-18(25(30)31)27-24(29)12-8-17-6-10-20(33-2)22(14-17)35-4/h5-14,18H,15H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/b11-7+,12-8+
InChIKey
BRBMUUZATYIVGN-MKICQXMISA-N
Compound name
2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.18457 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.19185 214.0
[M+Na]+ 507.17379 216.1
[M-H]- 483.17729 218.4
[M+NH4]+ 502.21839 219.4
[M+K]+ 523.14773 214.6
[M+H-H2O]+ 467.18183 203.8
[M+HCOO]- 529.18277 233.4
[M+CH3COO]- 543.19842 242.1
[M+Na-2H]- 505.15924 210.1
[M]+ 484.18402 220.1
[M]- 484.18512 220.1
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.