CID 6442118

Dtxsid00889918

Structural Information

Molecular Formula
C40H44N12O22S6
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)N(CCO)CCO)NC3=C(C=C(C=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(CCO)CCO)NC6=C(C=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H44N12O22S6/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-9-7-27(75(57,58)59)21-33(29)79(69,70)71)41-25-5-3-23(31(19-25)77(63,64)65)1-2-24-4-6-26(20-32(24)78(66,67)68)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-10-8-28(76(60,61)62)22-34(30)80(72,73)74/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+
InChIKey
HKAYIJQCXJWPKO-OWOJBTEDSA-N
Compound name
4-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,4-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1236.1017 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.1090 285.1
[M+Na]+ 1259.0909 294.7
[M+NH4]+ 1254.1355 291.8
[M+K]+ 1275.0649 291.4
[M-H]- 1235.0944 287.9
[M+Na-2H]- 1257.0764 311.8
[M]+ 1236.1012 290.8
[M]- 1236.1022 290.8
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.