PubChemLite - Nsc677209 (C24H22N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C(/C(=O)NCCCCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)\C#N)O)O

InChI

InChI=1S/C24H22N4O6/c25-13-17(9-15-3-5-19(29)21(31)11-15)23(33)27-7-1-2-8-28-24(34)18(14-26)10-16-4-6-20(30)22(32)12-16/h3-6,9-12,29-32H,1-2,7-8H2,(H,27,33)(H,28,34)/b17-9+,18-10+

InChIKey

XHDRIPWTMPMRTA-BEQMOXJMSA-N

Compound name

(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

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]+	463.16121	220.0
[M+Na]+	485.14315	224.8
[M-H]-	461.14665	220.0
[M+NH4]+	480.18775	222.3
[M+K]+	501.11709	220.3
[M+H-H2O]+	445.15119	203.1
[M+HCOO]-	507.15213	226.1
[M+CH3COO]-	521.16778	246.5
[M+Na-2H]-	483.12860	213.0
[M]+	462.15338	209.4
[M]-	462.15448	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16121

220.0

[M+Na]+

485.14315

224.8

[M-H]-

461.14665

220.0

[M+NH4]+

480.18775

222.3

[M+K]+

501.11709

220.3

[M+H-H2O]+

445.15119

203.1

[M+HCOO]-

507.15213

226.1

[M+CH3COO]-

521.16778

246.5

[M+Na-2H]-

483.12860

213.0

[M]+

462.15338

209.4

[M]-

462.15448

209.4

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

Nsc677209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe