CID 6441329

Fluorescent brightener 264

Structural Information

Molecular Formula
C40H44N12O22S6
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)N(CCO)CCO)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(CCO)CCO)NC6=C(C=CC(=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)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68/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
IWCYXDKDGNKCFU-OWOJBTEDSA-N
Compound name
2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)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
3
Annotation Hits

6
References

113
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

literature stripe

Patent stripe

patents stripe