CID 44150654

72727-73-2

Structural Information

Molecular Formula
C40H38N14O18S6
SMILES
CN(CCC#N)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(C)CCC#N)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H38N14O18S6/c1-53(17-3-15-41)39-49-35(47-37(51-39)45-29-21-27(73(55,56)57)11-13-31(29)75(61,62)63)43-25-9-7-23(33(19-25)77(67,68)69)5-6-24-8-10-26(20-34(24)78(70,71)72)44-36-48-38(52-40(50-36)54(2)18-4-16-42)46-30-22-28(74(58,59)60)12-14-32(30)76(64,65)66/h5-14,19-22H,3-4,17-18H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,43,45,47,49,51)(H2,44,46,48,50,52)/b6-5+
InChIKey
YHXNDLYCOQHOCF-AATRIKPKSA-N
Compound name
2-[[4-[2-cyanoethyl(methyl)amino]-6-[4-[(E)-2-[4-[[4-[2-cyanoethyl(methyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1194.0813 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1195.0886 314.1
[M+Na]+ 1217.0705 321.3
[M-H]- 1193.0740 308.5
[M+NH4]+ 1212.1151 315.3
[M+K]+ 1233.0445 308.9
[M+H-H2O]+ 1177.0786 303.8
[M+HCOO]- 1239.0795 315.0
[M+CH3COO]- 1253.0952 315.6
[M+Na-2H]- 1215.0560 321.9
[M]+ 1194.0808 336.2
[M]- 1194.0818 336.2
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.