CID 44150259

Hexasodium 2,2'-(vinylenebis((3-sulphonato-4,1-phenylene)imino(6-((2-cyanoethyl)(2-(2-hydroxyethoxy)ethyl)amino)-1,3,5-triazine-4,2-diyl)imino))bis(benzene-1,4-disulphonate)

Structural Information

Molecular Formula
C46H50N14O22S6
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)N(CCC#N)CCOCCO)NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CCC#N)CCOCCO)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H50N14O22S6/c47-13-1-15-59(17-21-81-23-19-61)45-55-41(53-43(57-45)51-35-27-33(83(63,64)65)9-11-37(35)85(69,70)71)49-31-7-5-29(39(25-31)87(75,76)77)3-4-30-6-8-32(26-40(30)88(78,79)80)50-42-54-44(58-46(56-42)60(16-2-14-48)18-22-82-24-20-62)52-36-28-34(84(66,67)68)10-12-38(36)86(72,73)74/h3-12,25-28,61-62H,1-2,15-24H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,49,51,53,55,57)(H2,50,52,54,56,58)/b4-3+
InChIKey
DUGTZBQIOAHTJU-ONEGZZNKSA-N
Compound name
2-[[4-[2-cyanoethyl-[2-(2-hydroxyethoxy)ethyl]amino]-6-[4-[(E)-2-[4-[[4-[2-cyanoethyl-[2-(2-hydroxyethoxy)ethyl]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

1342.1548 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1343.1621 326.7
[M+Na]+ 1365.1440 333.0
[M-H]- 1341.1475 321.2
[M+NH4]+ 1360.1886 327.4
[M+K]+ 1381.1180 321.0
[M+H-H2O]+ 1325.1521 316.2
[M+HCOO]- 1387.1530 326.8
[M+CH3COO]- 1401.1687 327.1
[M+Na-2H]- 1363.1295 334.6
[M]+ 1342.1543 345.0
[M]- 1342.1553 345.0
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.