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 310.2
[M+Na]+ 1678.9239 322.5
[M-H]- 1654.9274 316.1
[M+NH4]+ 1673.9685 316.0
[M+K]+ 1694.8979 310.2
[M+H-H2O]+ 1638.9320 302.9
[M+HCOO]- 1700.9329 315.4
[M+CH3COO]- 1714.9486 315.9
[M+Na-2H]- 1676.9094 330.5
[M]+ 1655.9342 339.3
[M]- 1655.9352 339.3
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