CID 44150259

Einecs 279-087-4

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 314.6
[M+Na]+ 1365.1440 318.1
[M+NH4]+ 1360.1886 317.7
[M+K]+ 1381.1180 316.4
[M-H]- 1341.1475 315.1
[M+Na-2H]- 1363.1295 328.9
[M]+ 1342.1543 317.2
[M]- 1342.1553 317.2
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.