CID 174164

Einecs 279-047-6

Structural Information

Molecular Formula
C44H33N11O13S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=C(C=C(C=C5)N)O)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=C(C=C(C=C8)N)O)S(=O)(=O)O
InChI
InChI=1S/C44H33N11O13S3/c45-24-3-12-33(36(56)17-24)52-49-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)54-48-27-9-7-26(8-10-27)47-35-14-11-30(21-38(35)69(60,61)62)51-55-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)50-53-34-13-4-25(46)18-37(34)57/h1-21,47,56-59H,45-46H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
AMTAPGJQPGRQEA-UHFFFAOYSA-N
Compound name
6-[(4-amino-2-hydroxyphenyl)diazenyl]-3-[[4-[4-[[7-[(4-amino-2-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-sulfoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1019.14215 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.1494 319.4
[M+Na]+ 1042.1314 332.9
[M-H]- 1018.1349 325.3
[M+NH4]+ 1037.1760 327.0
[M+K]+ 1058.1053 323.9
[M+H-H2O]+ 1002.1394 304.0
[M+HCOO]- 1064.1404 326.4
[M+CH3COO]- 1078.1560 327.5
[M+Na-2H]- 1040.1168 351.5
[M]+ 1019.1416 368.1
[M]- 1019.1427 368.1
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.