CID 106154

67923-63-1

Structural Information

Molecular Formula
C36H30N6O14S3
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)OC)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H30N6O14S3/c1-18-12-26(28(56-3)17-29(18)57(46,47)48)40-42-33-31(59(52,53)54)16-20-14-22(9-11-24(20)35(33)44)38-36(45)37-21-8-10-23-19(13-21)15-30(58(49,50)51)32(34(23)43)41-39-25-6-4-5-7-27(25)55-2/h4-17,43-44H,1-3H3,(H2,37,38,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
ZYWZGIHIRASDHP-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.0982 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.10548 283.4
[M+Na]+ 889.08742 296.7
[M-H]- 865.09092 288.4
[M+NH4]+ 884.13202 290.4
[M+K]+ 905.06136 283.7
[M+H-H2O]+ 849.09546 269.3
[M+HCOO]- 911.09640 290.9
[M+CH3COO]- 925.11205 293.3
[M+Na-2H]- 887.07287 309.7
[M]+ 866.09765 325.9
[M]- 866.09875 325.9
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.