CID 175223

Dtxsid101341230

Structural Information

Molecular Formula
C41H28N6O31S8
SMILES
C1=C2C=C(C(=C(C2=C(C=C1S(=O)(=O)O)O)N=NC3=CC(=C4C=C(C=C(C4=C3O)S(=O)(=O)O)NC(=O)NC5=CC6=C(C=C(C(=C6C(=C5)S(=O)(=O)O)O)N=NC7=C(C(=CC8=CC(=CC(=C87)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C41H28N6O31S8/c48-23-9-17(79(55,56)57)1-13-3-29(85(73,74)75)39(52)35(31(13)23)46-44-21-11-25(81(61,62)63)19-5-15(7-27(83(67,68)69)33(19)37(21)50)42-41(54)43-16-6-20-26(82(64,65)66)12-22(38(51)34(20)28(8-16)84(70,71)72)45-47-36-32-14(4-30(40(36)53)86(76,77)78)2-18(10-24(32)49)80(58,59)60/h1-12,48-53H,(H2,42,43,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKey
XQTJNWDRKSLFPC-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[(2,8-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-5-hydroxy-4,8-disulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-4,8-disulfonaphthalen-2-yl]diazenyl]-3,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1355.8564 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1356.8637 310.3
[M+Na]+ 1378.8456 323.8
[M-H]- 1354.8491 319.4
[M+NH4]+ 1373.8902 317.6
[M+K]+ 1394.8196 311.8
[M+H-H2O]+ 1338.8537 306.2
[M+HCOO]- 1400.8546 317.3
[M+CH3COO]- 1414.8703 318.1
[M+Na-2H]- 1376.8311 330.2
[M]+ 1355.8559 339.7
[M]- 1355.8569 339.7
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.