CID 90684517

68003-32-7

Structural Information

Molecular Formula
C40H42N12O15S4
SMILES
C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O)NC7=CC=C(C=C7)S(=O)(=O)O
InChI
InChI=1S/C40H42N12O15S4/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)68(55,56)57)45-37(49-39)43-29-5-3-25(33(23-29)70(61,62)63)1-2-26-4-6-30(24-34(26)71(64,65)66)44-38-46-36(48-40(50-38)52-17-21-67-22-18-52)42-28-9-13-32(14-10-28)69(58,59)60/h1-14,23-24,53-54H,15-22H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+
InChIKey
HJZNJOBWTNZAGN-OWOJBTEDSA-N
Compound name
2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-morpholin-4-yl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1058.1775 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.1848 287.1
[M+Na]+ 1081.1667 299.0
[M-H]- 1057.1702 283.8
[M+NH4]+ 1076.2113 290.7
[M+K]+ 1097.1407 281.1
[M+H-H2O]+ 1041.1748 271.2
[M+HCOO]- 1103.1757 290.9
[M+CH3COO]- 1117.1914 292.9
[M+Na-2H]- 1079.1522 298.3
[M]+ 1058.1770 322.9
[M]- 1058.1780 322.9
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.