CID 6452442

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-(4-morpholinyl)-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-

Structural Information

Molecular Formula
C40H40N12O14S4
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)N7CCOCC7)S(=O)(=O)O)S(=O)(=O)O)NC8=CC=C(C=C8)S(=O)(=O)O
InChI
InChI=1S/C40H40N12O14S4/c53-67(54,55)31-11-7-27(8-12-31)41-35-45-37(49-39(47-35)51-15-19-65-20-16-51)43-29-5-3-25(33(23-29)69(59,60)61)1-2-26-4-6-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-17-21-66-22-18-52)42-28-9-13-32(14-10-28)68(56,57)58/h1-14,23-24H,15-22H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+
InChIKey
NPURLJROFREPHW-OWOJBTEDSA-N
Compound name
5-[[4-morpholin-4-yl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

1040.167 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.1743 273.0
[M+Na]+ 1063.1562 284.7
[M-H]- 1039.1597 268.0
[M+NH4]+ 1058.2008 276.2
[M+K]+ 1079.1302 267.0
[M+H-H2O]+ 1023.1643 258.9
[M+HCOO]- 1085.1652 276.8
[M+CH3COO]- 1099.1809 279.2
[M+Na-2H]- 1061.1417 281.7
[M]+ 1040.1665 307.3
[M]- 1040.1675 307.3
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