CID 177845525

Dtxsid601385598

Structural Information

Molecular Formula
C48H34Cl2N14O23S7
SMILES
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NCCNC6=NC(=NC(=N6)Cl)NC7=C8C(=CC(=C7)S(=O)(=O)O)C=C(C(=C8O)N=NC9=C(C1=C(C=C9)C(=CC=C1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl)O
InChI
InChI=1S/C48H34Cl2N14O23S7/c49-43-55-45(59-47(57-43)53-30-18-23(88(67,68)69)14-21-16-33(91(76,77)78)37(39(65)35(21)30)63-61-28-10-8-20-4-1-2-5-25(20)41(28)93(82,83)84)51-12-13-52-46-56-44(50)58-48(60-46)54-31-19-24(89(70,71)72)15-22-17-34(92(79,80)81)38(40(66)36(22)31)64-62-29-11-9-26-27(42(29)94(85,86)87)6-3-7-32(26)90(73,74)75/h1-11,14-19,65-66H,12-13H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H2,51,53,55,57,59)(H2,52,54,56,58,60)
InChIKey
PBXWTBMXYAZFAI-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[2-[[4-chloro-6-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1467.9343 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1468.9416 299.2
[M+Na]+ 1490.9235 314.3
[M-H]- 1466.9270 303.4
[M+NH4]+ 1485.9681 305.8
[M+K]+ 1506.8975 298.5
[M+H-H2O]+ 1450.9316 292.2
[M+HCOO]- 1512.9325 305.7
[M+CH3COO]- 1526.9482 306.7
[M+Na-2H]- 1488.9090 315.7
[M]+ 1467.9338 334.8
[M]- 1467.9348 334.8
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.