CID 6082393

Nsc677217

Structural Information

Molecular Formula
C23H18N6O10
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)O)/C=C(/C(=O)NCCCNC(=O)/C(=C/C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])/C#N)\C#N
InChI
InChI=1S/C23H18N6O10/c24-10-14(4-12-6-16(28(36)37)20(32)18(30)8-12)22(34)26-2-1-3-27-23(35)15(11-25)5-13-7-17(29(38)39)21(33)19(31)9-13/h4-9,30-33H,1-3H2,(H,26,34)(H,27,35)/b14-4+,15-5+
InChIKey
ACNOKHXCQQGNOV-VHUAAIQRSA-N
Compound name
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

538.10846 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.11574 277.9
[M+Na]+ 561.09768 285.1
[M-H]- 537.10118 286.6
[M+NH4]+ 556.14228 281.9
[M+K]+ 577.07162 279.3
[M+H-H2O]+ 521.10572 222.2
[M+HCOO]- 583.10666 281.3
[M+CH3COO]- 597.12231 245.3
[M+Na-2H]- 559.08313 290.6
[M]+ 538.10791 266.1
[M]- 538.10901 266.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.