CID 165470

6417-31-8

Structural Information

Molecular Formula
C33H26N6O12S4
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N=NC4=C(C=C5C=C(C=CC5=C4O)NC(=O)NC6=CC=C(C=C6)NC(=O)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H26N6O12S4/c1-16-3-11-25-30(31(16)55(49,50)51)52-32(37-25)18-4-12-24(26(14-18)53(43,44)45)38-39-28-27(54(46,47)48)15-19-13-22(9-10-23(19)29(28)41)36-33(42)35-21-7-5-20(6-8-21)34-17(2)40/h3-15,41H,1-2H3,(H,34,40)(H2,35,36,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
OCIGUOSDKPRXPN-UHFFFAOYSA-N
Compound name
2-[4-[[6-[(4-acetamidophenyl)carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.04913 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.05641 267.4
[M+Na]+ 849.03835 282.3
[M-H]- 825.04185 272.5
[M+NH4]+ 844.08295 275.2
[M+K]+ 865.01229 271.3
[M+H-H2O]+ 809.04639 254.0
[M+HCOO]- 871.04733 275.9
[M+CH3COO]- 885.06298 278.4
[M+Na-2H]- 847.02380 287.1
[M]+ 826.04858 312.9
[M]- 826.04968 312.9
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

No patent data available for this compound.