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 302.6
[M+Na]+ 1259.0909 315.2
[M-H]- 1235.0944 304.6
[M+NH4]+ 1254.1355 307.5
[M+K]+ 1275.0649 297.9
[M+H-H2O]+ 1219.0990 290.3
[M+HCOO]- 1281.0999 307.2
[M+CH3COO]- 1295.1156 308.5
[M+Na-2H]- 1257.0764 317.0
[M]+ 1236.1012 334.9
[M]- 1236.1022 334.9
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

No patent data available for this compound.