PubChemLite - Nsc677219 (C25H24N4O8)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)/C=C(/C(=O)NCCCCCNC(=O)/C(=C/C2=CC(=C(C(=C2)O)O)O)/C#N)\C#N

InChI

InChI=1S/C25H24N4O8/c26-12-16(6-14-8-18(30)22(34)19(31)9-14)24(36)28-4-2-1-3-5-29-25(37)17(13-27)7-15-10-20(32)23(35)21(33)11-15/h6-11,30-35H,1-5H2,(H,28,36)(H,29,37)/b16-6+,17-7+

InChIKey

JQUXJGYSUIMLTN-KGMKFKQSSA-N

Compound name

(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4,5-trihydroxyphenyl)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]+	509.16670	226.2
[M+Na]+	531.14864	230.4
[M-H]-	507.15214	224.9
[M+NH4]+	526.19324	226.6
[M+K]+	547.12258	227.4
[M+H-H2O]+	491.15668	209.8
[M+HCOO]-	553.15762	230.4
[M+CH3COO]-	567.17327	251.1
[M+Na-2H]-	529.13409	217.7
[M]+	508.15887	215.9
[M]-	508.15997	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.16670

226.2

[M+Na]+

531.14864

230.4

[M-H]-

507.15214

224.9

[M+NH4]+

526.19324

226.6

[M+K]+

547.12258

227.4

[M+H-H2O]+

491.15668

209.8

[M+HCOO]-

553.15762

230.4

[M+CH3COO]-

567.17327

251.1

[M+Na-2H]-

529.13409

217.7

[M]+

508.15887

215.9

[M]-

508.15997

215.9

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

Nsc677219

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe