PubChemLite - Nsc702985 (C25H28N2O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Nsc702985

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe