CID 6441865

1,4-benzenedisulfonic acid, 2,2'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)imino(6-(bis(2-hydroxypropyl)amino)-1,3,5-triazine-4,2-diyl)imino))bis-, hexasodium salt

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

9
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 301.2
[M+Na]+ 1315.1535 313.2
[M-H]- 1291.1570 305.6
[M+NH4]+ 1310.1981 306.7
[M+K]+ 1331.1275 295.6
[M+H-H2O]+ 1275.1616 288.1
[M+HCOO]- 1337.1625 306.4
[M+CH3COO]- 1351.1782 307.7
[M+Na-2H]- 1313.1390 320.1
[M]+ 1292.1638 337.5
[M]- 1292.1648 337.5
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