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 282.8
[M+Na]+ 1378.8456 289.9
[M+NH4]+ 1373.8902 288.0
[M+K]+ 1394.8196 289.5
[M-H]- 1354.8491 285.4
[M+Na-2H]- 1376.8311 306.8
[M]+ 1355.8559 287.1
[M]- 1355.8569 287.1
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

No patent data available for this compound.