CID 17066

Benzoic acid, 5-(2-(4'-(2-(2,6-diamino-3-(2-(8-hydroxy-3,6-disulfo-7-(2-(4-sulfo-1-naphthalenyl)diazenyl)-2-naphthalenyl)diazenyl)-5-methylphenyl)diazenyl)(1,1'-biphenyl)-4-yl)diazenyl)-2-hydroxy-, sodium salt (1:4)

Structural Information

Molecular Formula
C46H34N10O13S3
SMILES
CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)N)N=NC5=C(C=C6C=C(C(=C(C6=C5)O)N=NC7=CC=C(C8=CC=CC=C87)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H34N10O13S3/c1-23-18-36(42(48)44(41(23)47)56-50-28-12-8-25(9-13-28)24-6-10-27(11-7-24)49-51-29-14-16-37(57)33(21-29)46(59)60)54-53-35-22-32-26(19-39(35)71(64,65)66)20-40(72(67,68)69)43(45(32)58)55-52-34-15-17-38(70(61,62)63)31-5-3-2-4-30(31)34/h2-22,57-58H,47-48H2,1H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)
InChIKey
SAIRNRIVDZZHPU-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,6-diamino-3-[[8-hydroxy-3,6-disulfo-7-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1030.1469 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.1542 318.9
[M+Na]+ 1053.1361 333.0
[M-H]- 1029.1396 326.0
[M+NH4]+ 1048.1807 327.0
[M+K]+ 1069.1101 321.9
[M+H-H2O]+ 1013.1442 303.3
[M+HCOO]- 1075.1451 326.4
[M+CH3COO]- 1089.1608 327.6
[M+Na-2H]- 1051.1216 350.9
[M]+ 1030.1464 370.1
[M]- 1030.1474 370.1
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

patents stripe