CID 16131202

Benzoic acid, 5-(2-(4-(2-(8-((4-((4-(2-(3-carboxy-4-hydroxyphenyl)diazenyl)phenyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)diazenyl)-5-methoxy-2-methylphenyl)diazenyl)-2-hydroxy-3-sulfo-, sodium salt (1:5)

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

1
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 322.1
[M+Na]+ 1159.1375 334.4
[M-H]- 1135.1410 326.4
[M+NH4]+ 1154.1821 328.1
[M+K]+ 1175.1115 319.9
[M+H-H2O]+ 1119.1456 304.8
[M+HCOO]- 1181.1465 327.4
[M+CH3COO]- 1195.1622 328.5
[M+Na-2H]- 1157.1230 348.5
[M]+ 1136.1478 365.3
[M]- 1136.1488 365.3
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

patents stripe