CID 136144551

Einecs 277-501-8

Structural Information

Molecular Formula
C43H28ClN9O24S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=C(C=C5)C6=CC(=C(C=C6)N=NC7=C(C8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)C(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H28ClN9O24S6/c44-41-47-42(45-21-2-1-3-22(14-21)78(60,61)62)49-43(48-41)46-29-15-23(79(63,64)65)8-19-12-31(82(72,73)74)35(37(54)33(19)29)52-50-27-6-4-17(10-25(27)39(56)57)18-5-7-28(26(11-18)40(58)59)51-53-36-32(83(75,76)77)13-20-9-24(80(66,67)68)16-30(81(69,70)71)34(20)38(36)55/h1-16,54-55H,(H,56,57)(H,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,45,46,47,48,49)
InChIKey
LKYFWJAUPZGRNR-UHFFFAOYSA-N
Compound name
5-[3-carboxy-4-[(1-hydroxy-3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]-2-[[8-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1280.926 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1281.9333 275.4
[M+Na]+ 1303.9152 284.6
[M+NH4]+ 1298.9598 282.2
[M+K]+ 1319.8892 283.8
[M-H]- 1279.9187 278.9
[M+Na-2H]- 1301.9007 304.6
[M]+ 1280.9255 281.1
[M]- 1280.9265 281.1
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.