CID 6441865

371756-75-1

Structural Information

Molecular Formula
C44H52N12O22S6
SMILES
CC(CN(CC(C)O)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(CC(C)O)CC(C)O)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C44H52N12O22S6/c1-23(57)19-55(20-24(2)58)43-51-39(49-41(53-43)47-33-17-31(79(61,62)63)11-13-35(33)81(67,68)69)45-29-9-7-27(37(15-29)83(73,74)75)5-6-28-8-10-30(16-38(28)84(76,77)78)46-40-50-42(54-44(52-40)56(21-25(3)59)22-26(4)60)48-34-18-32(80(64,65)66)12-14-36(34)82(70,71)72/h5-18,23-26,57-60H,19-22H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b6-5+
InChIKey
GGZZBXBLEDKGIP-AATRIKPKSA-N
Compound name
2-[[4-[bis(2-hydroxypropyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)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
2
Annotation Hits

0
References

8
Patents

1292.1643 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1293.1716 288.4
[M+Na]+ 1315.1535 298.6
[M+NH4]+ 1310.1981 295.9
[M+K]+ 1331.1275 295.3
[M-H]- 1291.1570 292.1
[M+Na-2H]- 1313.1390 317.0
[M]+ 1292.1638 294.9
[M]- 1292.1648 294.9
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

patents stripe