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 240.7
[M+Na]+ 900.92932 255.4
[M-H]- 876.93282 246.4
[M+NH4]+ 895.97392 248.4
[M+K]+ 916.90326 241.5
[M+H-H2O]+ 860.93736 231.1
[M+HCOO]- 922.93830 249.8
[M+CH3COO]- 936.95395 253.0
[M+Na-2H]- 898.91477 263.6
[M]+ 877.93955 279.5
[M]- 877.94065 279.5
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