PubChemLite - Nsc702983 (C26H30N2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)NCC(C(=O)OC)NC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)OC

InChI

InChI=1S/C26H30N2O8/c1-32-20-10-6-17(14-22(20)34-3)8-12-24(29)27-16-19(26(31)36-5)28-25(30)13-9-18-7-11-21(33-2)23(15-18)35-4/h6-15,19H,16H2,1-5H3,(H,27,29)(H,28,30)/b12-8+,13-9+

InChIKey

NFZFVFAKLQJGNO-QHKWOANTSA-N

Compound name

methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate

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]+	499.20751	218.7
[M+Na]+	521.18945	220.8
[M-H]-	497.19295	224.3
[M+NH4]+	516.23405	224.3
[M+K]+	537.16339	219.9
[M+H-H2O]+	481.19749	208.1
[M+HCOO]-	543.19843	239.3
[M+CH3COO]-	557.21408	246.3
[M+Na-2H]-	519.17490	214.7
[M]+	498.19968	226.9
[M]-	498.20078	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.20751

218.7

[M+Na]+

521.18945

220.8

[M-H]-

497.19295

224.3

[M+NH4]+

516.23405

224.3

[M+K]+

537.16339

219.9

[M+H-H2O]+

481.19749

208.1

[M+HCOO]-

543.19843

239.3

[M+CH3COO]-

557.21408

246.3

[M+Na-2H]-

519.17490

214.7

[M]+

498.19968

226.9

[M]-

498.20078

226.9

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

Nsc702983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe