CID 135570708

68400-33-9

Structural Information

Molecular Formula
C37H26N8O15S2
SMILES
C1=CC(=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC(=C6)NC(=O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C(=O)O
InChI
InChI=1S/C37H26N8O15S2/c46-31-25-9-7-21(11-17(25)13-27(61(55,56)57)29(31)44-42-23-5-1-3-19(15-23)38-33(48)35(50)51)40-37(54)41-22-8-10-26-18(12-22)14-28(62(58,59)60)30(32(26)47)45-43-24-6-2-4-20(16-24)39-34(49)36(52)53/h1-16,46-47H,(H,38,48)(H,39,49)(H,50,51)(H,52,53)(H2,40,41,54)(H,55,56,57)(H,58,59,60)
InChIKey
ODCICSKCOYTTKJ-UHFFFAOYSA-N
Compound name
2-[3-[[1-hydroxy-6-[[5-hydroxy-6-[[3-(oxaloamino)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]anilino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.0959 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.10318 285.9
[M+Na]+ 909.08512 294.0
[M-H]- 885.08862 291.7
[M+NH4]+ 904.12972 291.8
[M+K]+ 925.05906 285.9
[M+H-H2O]+ 869.09316 268.1
[M+HCOO]- 931.09410 292.0
[M+CH3COO]- 945.10975 294.2
[M+Na-2H]- 907.07057 318.0
[M]+ 886.09535 329.6
[M]- 886.09645 329.6
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.