CID 135612799

6758-66-3

Structural Information

Molecular Formula
C29H23ClN4O16S5
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCCl)NC(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=C(C=C4)C(=CC=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H23ClN4O16S5/c30-9-10-51(37,38)17-4-1-3-16(13-17)31-29(36)32-22-14-18(52(39,40)41)11-15-12-24(54(45,46)47)26(27(35)25(15)22)34-33-21-8-7-19-20(28(21)55(48,49)50)5-2-6-23(19)53(42,43)44/h1-8,11-14,35H,9-10H2,(H2,31,32,36)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
PATSBXJKDVSKQR-UHFFFAOYSA-N
Compound name
5-[[3-(2-chloroethylsulfonyl)phenyl]carbamoylamino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

877.9401 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.94738 232.9
[M+Na]+ 900.92932 240.7
[M+NH4]+ 895.97392 237.8
[M+K]+ 916.90326 240.0
[M-H]- 876.93282 232.6
[M+Na-2H]- 898.91477 260.6
[M]+ 877.93955 236.0
[M]- 877.94065 236.0
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