CID 153110

Lanasol red g

Structural Information

Molecular Formula
C29H21Br2N5O13S3
SMILES
C=C(C(=O)NC1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=CC(=C4)NC(=O)C(=C)Br)S(=O)(=O)O)S(=O)(=O)O)Br
InChI
InChI=1S/C29H21Br2N5O13S3/c1-13(30)27(38)32-17-5-3-15(4-6-17)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)7-8-22(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
YCNUFQQLPRQJHX-UHFFFAOYSA-N
Compound name
5-[[4-(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

34
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 283.0
[M+Na]+ 923.85568 286.9
[M+NH4]+ 918.90028 285.8
[M+K]+ 939.82962 284.9
[M-H]- 899.85918 282.6
[M+Na-2H]- 921.84113 298.0
[M]+ 900.86591 284.9
[M]- 900.86701 284.9
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