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]+ 1195.088576 314.1
[M+Na]+ 1217.070518 321.3
[M-H]- 1193.074024 308.5
[M+NH4]+ 1212.115123 315.3
[M+K]+ 1233.044458 308.9
[M+H-H2O]+ 1177.078560 303.8
[M+HCOO]- 1239.079501 315.0
[M+CH3COO]- 1253.095151 315.6
[M+Na-2H]- 1215.055966 321.9
[M]+ 1194.08075142 336.2
[M]- 1194.08184858 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.