CID 135483952

Nsc649826

Structural Information

Molecular Formula
C28H18ClN4O8
SMILES
C1=CC=[N+](C=C1)CC(=O)N=N/C(=C/2\C(=O)C3=C(C=C(C=C3)O)OC2=O)/C(=O)NC4=C(C5=CC=CC=C5C(=C4Cl)O)O
InChI
InChI=1S/C28H17ClN4O8/c29-21-23(26(38)16-7-3-2-6-15(16)25(21)37)30-27(39)22(32-31-19(35)13-33-10-4-1-5-11-33)20-24(36)17-9-8-14(34)12-18(17)41-28(20)40/h1-12H,13H2,(H3-,30,31,32,34,35,36,37,38,39,40)/p+1
InChIKey
UVXOUIWGDCVAKY-UHFFFAOYSA-O
Compound name
(2E)-N-(3-chloro-1,4-dihydroxynaphthalen-2-yl)-2-(7-hydroxy-2,4-dioxochromen-3-ylidene)-2-[(2-pyridin-1-ium-1-ylacetyl)diazenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.0813 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.08858 231.4
[M+Na]+ 596.07052 235.8
[M-H]- 572.07402 240.7
[M+NH4]+ 591.11512 232.0
[M+K]+ 612.04446 228.0
[M+H-H2O]+ 556.07856 222.5
[M+HCOO]- 618.07950 241.6
[M+CH3COO]- 632.09515 252.7
[M+Na-2H]- 594.05597 235.6
[M]+ 573.08075 234.1
[M]- 573.08185 234.1
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.