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]+ 832.11598 283.0
[M+Na]+ 854.09792 296.8
[M-H]- 830.10142 287.4
[M+NH4]+ 849.14252 290.1
[M+K]+ 870.07186 284.1
[M+H-H2O]+ 814.10596 267.5
[M+HCOO]- 876.10690 290.6
[M+CH3COO]- 890.12255 292.9
[M+Na-2H]- 852.08337 309.8
[M]+ 831.10815 327.5
[M]- 831.10925 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