CID 105999

Dtxsid301341381

Structural Information

Molecular Formula
C34H26N6O14S3
SMILES
COC1=CC=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O14S3/c1-54-27-5-3-2-4-24(27)37-39-30-28(56(48,49)50)14-17-12-19(6-9-22(17)32(30)42)35-34(44)36-20-7-10-23-18(13-20)15-29(57(51,52)53)31(33(23)43)40-38-25-16-21(55(45,46)47)8-11-26(25)41/h2-16,41-43H,1H3,(H2,35,36,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
VITHKCONFQACOC-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-hydroxy-5-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

838.0669 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.07418 278.0
[M+Na]+ 861.05612 290.9
[M-H]- 837.05962 282.5
[M+NH4]+ 856.10072 284.8
[M+K]+ 877.03006 279.1
[M+H-H2O]+ 821.06416 263.5
[M+HCOO]- 883.06510 285.4
[M+CH3COO]- 897.08075 287.9
[M+Na-2H]- 859.04157 303.6
[M]+ 838.06635 319.8
[M]- 838.06745 319.8
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.