CID 166111

Dtxsid40889997

Structural Information

Molecular Formula
C29H21Br2N5O13S3
SMILES
C=C(C(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)C(=C)Br)O)Br
InChI
InChI=1S/C29H21Br2N5O13S3/c1-13(30)27(38)32-17-5-3-4-15(8-17)29(40)34-21-12-19(50(41,42)43)9-16-10-23(52(47,48)49)25(26(37)24(16)21)36-35-20-11-18(33-28(39)14(2)31)6-7-22(20)51(44,45)46/h3-12,37H,1-2H2,(H,32,38)(H,33,39)(H,34,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
BNZBBGNUMAUHBQ-UHFFFAOYSA-N
Compound name
5-[[3-(2-bromoprop-2-enoylamino)benzoyl]amino]-3-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

900.86646 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.87374 269.2
[M+Na]+ 923.85568 276.6
[M-H]- 899.85918 273.3
[M+NH4]+ 918.90028 273.8
[M+K]+ 939.82962 267.3
[M+H-H2O]+ 883.86372 257.5
[M+HCOO]- 945.86466 274.6
[M+CH3COO]- 959.88031 276.9
[M+Na-2H]- 921.84113 290.8
[M]+ 900.86591 299.1
[M]- 900.86701 299.1
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.