CID 16131202

7219-11-6

Structural Information

Molecular Formula
C47H36N12O17S3
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=C(C(=C2)S(=O)(=O)O)O)C(=O)O)OC)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)N=NC7=CC(=C(C=C7)O)C(=O)O)NC8=CC=CC=C8)O
InChI
InChI=1S/C47H36N12O17S3/c1-22-14-33(36(76-2)21-32(22)57-56-28-18-31(44(65)66)41(61)38(19-28)79(73,74)75)58-59-40-37(78(70,71)72)16-23-15-29(77(67,68)69)20-34(39(23)42(40)62)50-47-52-45(48-24-6-4-3-5-7-24)51-46(53-47)49-25-8-10-26(11-9-25)54-55-27-12-13-35(60)30(17-27)43(63)64/h3-21,60-62H,1-2H3,(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H3,48,49,50,51,52,53)
InChIKey
PPWXMFUAEQYUNU-UHFFFAOYSA-N
Compound name
5-[[4-[[8-[[4-anilino-6-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1136.1483 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1137.1556 301.5
[M+Na]+ 1159.1375 310.9
[M+NH4]+ 1154.1821 309.5
[M+K]+ 1175.1115 306.9
[M-H]- 1135.1410 305.5
[M+Na-2H]- 1157.1230 330.8
[M]+ 1136.1478 308.5
[M]- 1136.1488 308.5
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.