CID 135848712

72927-74-3

Structural Information

Molecular Formula
C34H29N13O13S4
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2N)N)S(=O)(=O)O)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)N=NC6=CC(=C(C=C6N)N)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H29N13O13S4/c35-20-11-22(37)26(61(49,50)51)13-24(20)44-40-16-1-5-18(6-2-16)42-46-32-28(63(55,56)57)9-15-10-29(64(58,59)60)33(34(48)30(15)31(32)39)47-43-19-7-3-17(4-8-19)41-45-25-14-27(62(52,53)54)23(38)12-21(25)36/h1-14,48H,35-39H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
FXXFIMKBSJLZJX-UHFFFAOYSA-N
Compound name
4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

955.08905 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.09633 307.6
[M+Na]+ 978.07827 319.4
[M-H]- 954.08177 312.8
[M+NH4]+ 973.12287 314.6
[M+K]+ 994.05221 313.1
[M+H-H2O]+ 938.08631 294.4
[M+HCOO]- 1000.0873 314.1
[M+CH3COO]- 1014.1029 315.4
[M+Na-2H]- 976.06372 341.3
[M]+ 955.08850 353.0
[M]- 955.08960 353.0
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.