CID 479704

N,n'-bis-(2-(5-hydroxy-6-(azo-(2,4-dibromophenyl))-7-naphthalenesulfonic acid

Structural Information

Molecular Formula
C33H20Br4N6O9S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C=C5)Br)Br)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C(C=C6)Br)Br)O
InChI
InChI=1S/C33H20Br4N6O9S2/c34-17-1-7-25(23(36)13-17)40-42-29-27(53(47,48)49)11-15-9-19(3-5-21(15)31(29)44)38-33(46)39-20-4-6-22-16(10-20)12-28(54(50,51)52)30(32(22)45)43-41-26-8-2-18(35)14-24(26)37/h1-14,44-45H,(H2,38,39,46)(H,47,48,49)(H,50,51,52)
InChIKey
MWVPRFMYAFGCPH-UHFFFAOYSA-N
Compound name
3-[(2,4-dibromophenyl)diazenyl]-7-[[6-[(2,4-dibromophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1023.74664 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.7539 303.3
[M+Na]+ 1046.7359 307.3
[M-H]- 1022.7394 304.4
[M+NH4]+ 1041.7805 305.3
[M+K]+ 1062.7098 303.3
[M+H-H2O]+ 1006.7439 298.0
[M+HCOO]- 1068.7448 305.5
[M+CH3COO]- 1082.7605 306.2
[M+Na-2H]- 1044.7213 311.9
[M]+ 1023.7461 316.0
[M]- 1023.7472 316.0
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

patents stripe