CID 136086380

72379-56-7

Structural Information

Molecular Formula
C36H27N5O22S5
SMILES
CCOC1=C(C2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)N=NC3=CC(=C(C(=C3)S(=O)(=O)O)O)C(=O)O)N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)NS(=O)(=O)C6=CC(=C(C=C6)O)C(=O)O)O
InChI
InChI=1S/C36H27N5O22S5/c1-2-63-27-14-24(38-37-16-9-23(36(47)48)33(43)29(10-16)68(60,61)62)21-12-18(65(51,52)53)3-5-20(21)31(27)39-40-32-28(67(57,58)59)8-15-7-19(66(54,55)56)13-25(30(15)34(32)44)41-64(49,50)17-4-6-26(42)22(11-17)35(45)46/h3-14,41-44H,2H2,1H3,(H,45,46)(H,47,48)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
OLEKRRRCTJBLTP-UHFFFAOYSA-N
Compound name
5-[[4-[[8-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-ethoxy-7-sulfonaphthalen-1-yl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.9751 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.9824 285.6
[M+Na]+ 1063.9643 299.3
[M-H]- 1039.9678 293.6
[M+NH4]+ 1059.0089 293.2
[M+K]+ 1079.9383 285.1
[M+H-H2O]+ 1023.9724 275.6
[M+HCOO]- 1085.9733 293.6
[M+CH3COO]- 1099.9890 295.6
[M+Na-2H]- 1061.9498 310.2
[M]+ 1040.9746 324.0
[M]- 1040.9756 324.0
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

No patent data available for this compound.