CID 15508670

174305-36-3

Structural Information

Molecular Formula
C40H36N12O20S4
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)N(CC(=O)O)CC(=O)O)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(CC(=O)O)CC(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H36N12O20S4/c53-31(54)17-51(18-32(55)56)39-47-35(41-23-7-11-27(12-8-23)73(61,62)63)45-37(49-39)43-25-5-3-21(29(15-25)75(67,68)69)1-2-22-4-6-26(16-30(22)76(70,71)72)44-38-46-36(42-24-9-13-28(14-10-24)74(64,65)66)48-40(50-38)52(19-33(57)58)20-34(59)60/h1-16H,17-20H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+
InChIKey
AJZLGATWPFAGBY-OWOJBTEDSA-N
Compound name
2-[[4-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

1132.1052 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1133.1125 283.7
[M+Na]+ 1155.0944 294.7
[M+NH4]+ 1150.1390 292.2
[M+K]+ 1171.0684 290.6
[M-H]- 1131.0979 287.8
[M+Na-2H]- 1153.0799 314.0
[M]+ 1132.1047 291.0
[M]- 1132.1057 291.0
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