CID 6435855

Ns00005503

Structural Information

Molecular Formula
C40H44N12O16S4
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)N(CCO)CCO)NC3=C(C=C(C=C3)/C=C/C4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H44N12O16S4/c53-19-15-51(16-20-54)39-47-35(41-27-5-9-29(10-6-27)69(57,58)59)45-37(49-39)43-31-13-3-25(23-33(31)71(63,64)65)1-2-26-4-14-32(34(24-26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-7-11-30(12-8-28)70(60,61)62/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+
InChIKey
CDUWJLKKBDBWBC-OWOJBTEDSA-N
Compound name
2-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1076.1881 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.1954 299.3
[M+Na]+ 1099.1773 311.1
[M-H]- 1075.1808 297.9
[M+NH4]+ 1094.2219 303.2
[M+K]+ 1115.1513 293.4
[M+H-H2O]+ 1059.1854 281.9
[M+HCOO]- 1121.1863 303.1
[M+CH3COO]- 1135.2020 304.8
[M+Na-2H]- 1097.1628 313.1
[M]+ 1076.1876 335.8
[M]- 1076.1886 335.8
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.