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

9
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 292.9
[M+Na]+ 1155.0944 302.3
[M-H]- 1131.0979 294.7
[M+NH4]+ 1150.1390 296.9
[M+K]+ 1171.0684 284.9
[M+H-H2O]+ 1115.1025 275.0
[M+HCOO]- 1177.1034 296.8
[M+CH3COO]- 1191.1191 298.6
[M+Na-2H]- 1153.0799 310.5
[M]+ 1132.1047 329.7
[M]- 1132.1057 329.7
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