CID 136075981

71033-09-5

Structural Information

Molecular Formula
C43H30N8O12S3
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)C5=CC=C(C=C5)N=NC6=C(C=C7C=C(C=CC7=C6O)N)S(=O)(=O)O)S(=O)(=O)O)N=NC8=CC(=CC=C8)S(=O)(=O)O
InChI
InChI=1S/C43H30N8O12S3/c44-26-10-14-31-24(18-26)20-37(65(58,59)60)39(41(31)52)50-46-27-11-8-23(9-12-27)43(54)45-28-13-15-32-25(19-28)21-38(66(61,62)63)40(42(32)53)51-49-36-17-16-35(33-6-1-2-7-34(33)36)48-47-29-4-3-5-30(22-29)64(55,56)57/h1-22,52-53H,44H2,(H,45,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)
InChIKey
OJXBANVRRRSZEQ-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[4-[[5-hydroxy-7-sulfo-6-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-2-yl]carbamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

946.1145 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.12178 300.2
[M+Na]+ 969.10372 314.4
[M-H]- 945.10722 306.2
[M+NH4]+ 964.14832 308.1
[M+K]+ 985.07766 303.0
[M+H-H2O]+ 929.11176 284.9
[M+HCOO]- 991.11270 308.1
[M+CH3COO]- 1005.1284 309.8
[M+Na-2H]- 967.08917 328.2
[M]+ 946.11395 350.5
[M]- 946.11505 350.5
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

No patent data available for this compound.