CID 135542166

Nsc649571

Structural Information

Molecular Formula
C25H20N5O9
SMILES
COC1=CC(=C(C=C1)NC(=O)/C(=N/NC(=O)C[N+]2=CC=CC=C2)/C3=C(C4=C(C=C(C=C4)O)OC3=O)O)[N+](=O)[O-]
InChI
InChI=1S/C25H19N5O9/c1-38-15-6-8-17(18(12-15)30(36)37)26-24(34)22(28-27-20(32)13-29-9-3-2-4-10-29)21-23(33)16-7-5-14(31)11-19(16)39-25(21)35/h2-12H,13H2,1H3,(H3-,26,27,28,31,32,33,34,35)/p+1
InChIKey
CUDBWZJDYPGGBR-UHFFFAOYSA-O
Compound name
(2E)-2-(4,7-dihydroxy-2-oxochromen-3-yl)-N-(4-methoxy-2-nitrophenyl)-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1261 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.13338 220.5
[M+Na]+ 557.11532 221.1
[M-H]- 533.11882 228.9
[M+NH4]+ 552.15992 219.3
[M+K]+ 573.08926 210.8
[M+H-H2O]+ 517.12336 214.2
[M+HCOO]- 579.12430 238.9
[M+CH3COO]- 593.13995 238.4
[M+Na-2H]- 555.10077 229.0
[M]+ 534.12555 220.1
[M]- 534.12665 220.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.