CID 135801610

Dtxsid1068932

Structural Information

Molecular Formula
C39H29N9O12S3
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C(=O)NC5=CC=C(C=C5)N=NC6=C(C7=C(C=CC(=C7C=C6)S(=O)(=O)O)N)O)N)O
InChI
InChI=1S/C39H29N9O12S3/c40-27-15-17-29(61(52,53)54)26-14-16-28(37(49)33(26)27)46-43-25-12-10-22(11-13-25)42-39(51)20-6-8-24(9-7-20)45-47-35-30(62(55,56)57)18-21-19-31(63(58,59)60)36(38(50)32(21)34(35)41)48-44-23-4-2-1-3-5-23/h1-19,49-50H,40-41H2,(H,42,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
OFYAGCHKKIEWTB-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

911.1098 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.11708 297.9
[M+Na]+ 934.09902 311.2
[M-H]- 910.10252 303.4
[M+NH4]+ 929.14362 305.5
[M+K]+ 950.07296 301.3
[M+H-H2O]+ 894.10706 282.4
[M+HCOO]- 956.10800 305.4
[M+CH3COO]- 970.12365 307.2
[M+Na-2H]- 932.08447 327.9
[M]+ 911.10925 346.9
[M]- 911.11035 346.9
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.