CID 483060

3-[(2,4-dibromophenyl)diazenyl]-7-{[4-(n-{6-[(2,4-dibromophenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)phenyl]carbonylamino}-4-hydroxynaphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C40H24Br4N6O10S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)Br)Br)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)Br)Br)S(=O)(=O)O
InChI
InChI=1S/C40H24Br4N6O10S2/c41-23-5-11-31(29(43)17-23)47-49-35-33(61(55,56)57)15-21-13-25(7-9-27(21)37(35)51)45-39(53)19-1-2-20(4-3-19)40(54)46-26-8-10-28-22(14-26)16-34(62(58,59)60)36(38(28)52)50-48-32-12-6-24(42)18-30(32)44/h1-18,51-52H,(H,45,53)(H,46,54)(H,55,56,57)(H,58,59,60)
InChIKey
KYRYXLGAEORASH-UHFFFAOYSA-N
Compound name
3-[(2,4-dibromophenyl)diazenyl]-7-[[4-[[6-[(2,4-dibromophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1127.7728 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1128.7801 308.2
[M+Na]+ 1150.7620 312.5
[M-H]- 1126.7655 310.0
[M+NH4]+ 1145.8066 310.4
[M+K]+ 1166.7360 308.0
[M+H-H2O]+ 1110.7701 302.6
[M+HCOO]- 1172.7710 310.5
[M+CH3COO]- 1186.7867 311.1
[M+Na-2H]- 1148.7475 317.2
[M]+ 1127.7723 322.4
[M]- 1127.7733 322.4
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