CID 169934

37515-76-7

Structural Information

Molecular Formula
C42H42N14O14S4
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)N(CCC#N)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)N(CCC#N)CCO)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H42N14O14S4/c43-17-1-19-55(21-23-57)41-51-37(45-29-9-13-33(14-10-29)71(59,60)61)49-39(53-41)47-31-7-5-27(35(25-31)73(65,66)67)3-4-28-6-8-32(26-36(28)74(68,69)70)48-40-50-38(46-30-11-15-34(16-12-30)72(62,63)64)52-42(54-40)56(22-24-58)20-2-18-44/h3-16,25-26,57-58H,1-2,19-24H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,45,47,49,51,53)(H2,46,48,50,52,54)
InChIKey
OFPTZCPTVWTDMN-UHFFFAOYSA-N
Compound name
5-[[4-[2-cyanoethyl(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[2-cyanoethyl(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1094.1887 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.1960 320.8
[M+Na]+ 1117.1779 326.8
[M-H]- 1093.1814 312.0
[M+NH4]+ 1112.2225 320.8
[M+K]+ 1133.1519 314.4
[M+H-H2O]+ 1077.1860 306.8
[M+HCOO]- 1139.1869 320.3
[M+CH3COO]- 1153.2026 321.1
[M+Na-2H]- 1115.1634 328.0
[M]+ 1094.1882 343.5
[M]- 1094.1892 343.5
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.