CID 483005

3-[(1,4-dioxo(2,3-dihydrophthalazin-5-yl))diazenyl]-7-[({6-[(1,4-dioxo(2,3-dihydrophthalazin-5-yl))diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}amino)carbonylamino]-4-hydroxynaphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C37H24N10O13S2
SMILES
C1=CC2=C(C(=C1)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=CC8=C7C(=O)NNC8=O)S(=O)(=O)O)S(=O)(=O)O)C(=O)NNC2=O
InChI
InChI=1S/C37H24N10O13S2/c48-31-19-9-7-17(11-15(19)13-25(61(55,56)57)29(31)42-40-23-5-1-3-21-27(23)35(52)46-44-33(21)50)38-37(54)39-18-8-10-20-16(12-18)14-26(62(58,59)60)30(32(20)49)43-41-24-6-2-4-22-28(24)36(53)47-45-34(22)51/h1-14,48-49H,(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H2,38,39,54)(H,55,56,57)(H,58,59,60)
InChIKey
NZHDIKJLLCBAIR-UHFFFAOYSA-N
Compound name
3-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)diazenyl]-7-[[6-[(1,4-dioxo-2,3-dihydrophthalazin-5-yl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

880.09656 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.10384 269.9
[M+Na]+ 903.08578 281.1
[M-H]- 879.08928 268.7
[M+NH4]+ 898.13038 274.5
[M+K]+ 919.05972 267.6
[M+H-H2O]+ 863.09382 254.0
[M+HCOO]- 925.09476 275.2
[M+CH3COO]- 939.11041 277.8
[M+Na-2H]- 901.07123 286.5
[M]+ 880.09601 310.0
[M]- 880.09711 310.0
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

patents stripe