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 293.4
[M+Na]+ 915.12962 307.9
[M-H]- 891.13312 299.4
[M+NH4]+ 910.17422 301.5
[M+K]+ 931.10356 295.4
[M+H-H2O]+ 875.13766 277.8
[M+HCOO]- 937.13860 301.6
[M+CH3COO]- 951.15425 303.6
[M+Na-2H]- 913.11507 322.2
[M]+ 892.13985 344.8
[M]- 892.14095 344.8
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.