CID 135853650

6358-80-1

Structural Information

Molecular Formula
C41H32N8O11S3
SMILES
CC1=CC=CC=C1NC2=C(C=CC(=C2)O)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=C6C=C(C(=C(C6=C5N)O)N=NC7=CC=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H32N8O11S3/c1-23-4-2-3-5-32(23)43-34-22-30(50)16-19-33(34)47-44-27-10-6-24(7-11-27)25-8-12-28(13-9-25)45-48-39-35(62(55,56)57)20-26-21-36(63(58,59)60)40(41(51)37(26)38(39)42)49-46-29-14-17-31(18-15-29)61(52,53)54/h2-22,43,50-51H,42H2,1H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
PHBXFYLJODFETJ-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[[4-[4-[[4-hydroxy-2-(2-methylanilino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

380
Patents

908.13525 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.142526 298.8
[M+Na]+ 931.124468 313.5
[M-H]- 907.127974 304.3
[M+NH4]+ 926.169073 306.6
[M+K]+ 947.098408 301.6
[M+H-H2O]+ 891.132510 282.7
[M+HCOO]- 953.133451 306.6
[M+CH3COO]- 967.149101 308.5
[M+Na-2H]- 929.109916 327.7
[M]+ 908.13470142 347.3
[M]- 908.13579858 347.3
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.