CID 160089

Lanasol red 6g

Structural Information

Molecular Formula
C26H21BrN4O9S3
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)C2=C(C=CC(=C2)NC(=O)C(=C)Br)N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C26H21BrN4O9S3/c1-14-3-6-18(13-23(14)43(38,39)40)41(33,34)24-12-17(29-26(32)15(2)27)5-10-22(24)30-31-25-20-8-7-19(42(35,36)37)11-16(20)4-9-21(25)28/h3-13H,2,28H2,1H3,(H,29,32)(H,35,36,37)(H,38,39,40)
InChIKey
HHHVICDYYBLIAG-UHFFFAOYSA-N
Compound name
6-amino-5-[[4-(2-bromoprop-2-enoylamino)-2-(4-methyl-3-sulfophenyl)sulfonylphenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

107
Patents

707.9654 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.97268 202.6
[M+Na]+ 730.95462 201.3
[M+NH4]+ 725.99922 201.3
[M+K]+ 746.92856 202.6
[M-H]- 706.95812 203.2
[M+Na-2H]- 728.94007 207.9
[M]+ 707.96485 202.3
[M]- 707.96595 202.3
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