CID 165361255

Dtxsid401341415

Structural Information

Molecular Formula
C30H25ClN4O14S4
SMILES
C1=CC(=CC=C1CS(=O)(=O)CCCl)C(=O)NC2=CC3=C(C=C(C(=C3C=C2)N=NC4=C(C5=C(C=C4)C(=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C30H25ClN4O14S4/c31-9-10-50(39,40)14-15-1-3-16(4-2-15)30(38)33-17-5-6-18-20(11-17)23(51(41,42)43)12-22(36)28(18)35-34-21-8-7-19-24(52(44,45)46)13-25(53(47,48)49)27(32)26(19)29(21)37/h1-8,11-13,36-37H,9-10,14,32H2,(H,33,38)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
XLIWCUMAMDNRLT-UHFFFAOYSA-N
Compound name
4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-hydroxy-4-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.99384 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.00112 243.9
[M+Na]+ 850.98306 258.3
[M-H]- 826.98656 248.8
[M+NH4]+ 846.02766 251.3
[M+K]+ 866.95700 244.8
[M+H-H2O]+ 810.99110 232.7
[M+HCOO]- 872.99204 252.7
[M+CH3COO]- 887.00769 256.0
[M+Na-2H]- 848.96851 268.1
[M]+ 827.99329 283.2
[M]- 827.99439 283.2
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.