CID 6454998

65000-30-8

Structural Information

Molecular Formula
C41H32N8O10S3
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=CC(=C(C=C5)N=NC6=CC7=C(C=C(C=C7C=C6)S(=O)(=O)O)S(=O)(=O)O)C)S(=O)(=O)O
InChI
InChI=1S/C41H32N8O10S3/c1-23-17-28(43-41(50)25-3-6-27(42)7-4-25)9-13-37(23)47-49-38-15-16-39(35-21-31(60(51,52)53)11-12-33(35)38)48-44-29-10-14-36(24(2)18-29)46-45-30-8-5-26-19-32(61(54,55)56)22-40(34(26)20-30)62(57,58)59/h3-22H,42H2,1-2H3,(H,43,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)
InChIKey
YZRKCZUWILWQSB-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.1404 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.14768 274.2
[M+Na]+ 915.12962 281.8
[M+NH4]+ 910.17422 280.0
[M+K]+ 931.10356 278.0
[M-H]- 891.13312 275.2
[M+Na-2H]- 913.11507 300.3
[M]+ 892.13985 278.7
[M]- 892.14095 278.7
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.