CID 16131145

93942-66-6

Structural Information

Molecular Formula
C52H38Cl2N18O26S8
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)Cl)S(=O)(=O)O)C6=C(C=C(C=C6)NC7=NC(=NC(=N7)NC8=CC(=C(C=C8)N=NC9=CC1=C(C=C(C=C1C=C9S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)Cl)S(=O)(=O)O
InChI
InChI=1S/C52H38Cl2N18O26S8/c53-45-63-49(57-23-3-7-33(35(13-23)61-47(55)73)69-71-37-19-31-21(11-43(37)105(93,94)95)9-27(99(75,76)77)17-41(31)103(87,88)89)67-51(65-45)59-25-1-5-29(39(15-25)101(81,82)83)30-6-2-26(16-40(30)102(84,85)86)60-52-66-46(54)64-50(68-52)58-24-4-8-34(36(14-24)62-48(56)74)70-72-38-20-32-22(12-44(38)106(96,97)98)10-28(100(78,79)80)18-42(32)104(90,91)92/h1-20H,(H3,55,61,73)(H3,56,62,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,57,59,63,65,67)(H2,58,60,64,66,68)
InChIKey
QQLRAOUUQHSXIJ-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-[4-[4-[[4-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

1655.9347 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1656.9420 289.8
[M+Na]+ 1678.9239 297.6
[M+NH4]+ 1673.9685 296.0
[M+K]+ 1694.8979 296.0
[M-H]- 1654.9274 294.0
[M+Na-2H]- 1676.9094 312.2
[M]+ 1655.9342 295.3
[M]- 1655.9352 295.3
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

patents stripe