CID 135597753

Ec 403-650-7

Structural Information

Molecular Formula
C36H29N7O11S3
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=C3C=CC(=CC3=C2O)NC4=CC(=CC=C4)S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=C(C=C5)N=NC6=CC(=CC=C6)S(=O)(=O)O)OC
InChI
InChI=1S/C36H29N7O11S3/c1-21-15-26(11-13-31(21)41-42-32-14-12-27(20-33(32)54-2)39-38-25-6-4-8-29(18-25)56(48,49)50)40-43-35-34(57(51,52)53)16-22-9-10-24(19-30(22)36(35)44)37-23-5-3-7-28(17-23)55(45,46)47/h3-20,37,44H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
HTQQSVKHCJGXJT-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

831.1087 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.115976 283.0
[M+Na]+ 854.097918 296.8
[M-H]- 830.101424 287.4
[M+NH4]+ 849.142523 290.1
[M+K]+ 870.071858 284.1
[M+H-H2O]+ 814.105960 267.5
[M+HCOO]- 876.106901 290.6
[M+CH3COO]- 890.122551 292.9
[M+Na-2H]- 852.083366 309.8
[M]+ 831.10815142 327.5
[M]- 831.10924858 327.5
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

patents stripe