CID 135570981

Einecs 218-568-5

Structural Information

Molecular Formula
C40H34N10O19S5
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)N5CCOCC5)NC6=C7C(=CC(=C6)S(=O)(=O)O)C=C(C(=C7O)N=NC8=CC=CC=C8S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H34N10O19S5/c1-68-23-7-9-27(30(18-23)72(59,60)61)47-48-34-31(73(62,63)64)16-20-14-22(6-8-25(20)36(34)51)41-38-43-39(45-40(44-38)50-10-12-69-13-11-50)42-28-19-24(70(53,54)55)15-21-17-32(74(65,66)67)35(37(52)33(21)28)49-46-26-4-2-3-5-29(26)71(56,57)58/h2-9,14-19,51-52H,10-13H2,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,41,42,43,44,45)
InChIKey
AQDNFMPSQZCLJN-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[4-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1118.0605 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.0678 298.6
[M+Na]+ 1141.0497 312.5
[M-H]- 1117.0532 301.0
[M+NH4]+ 1136.0943 304.7
[M+K]+ 1157.0237 296.6
[M+H-H2O]+ 1101.0578 287.8
[M+HCOO]- 1163.0587 304.7
[M+CH3COO]- 1177.0744 306.3
[M+Na-2H]- 1139.0352 315.8
[M]+ 1118.0600 337.5
[M]- 1118.0610 337.5
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.