CID 177845674

Dtxsid201386637

Structural Information

Molecular Formula
C44H40N12O16S2
SMILES
CC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)N[C@@H](CC(=O)O)C(=O)O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)C(=O)C)N[C@@H](CC(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H40N12O16S2/c1-21(57)23-5-11-27(12-6-23)45-39-51-41(55-43(53-39)49-31(37(63)64)19-35(59)60)47-29-15-9-25(33(17-29)73(67,68)69)3-4-26-10-16-30(18-34(26)74(70,71)72)48-42-52-40(46-28-13-7-24(8-14-28)22(2)58)54-44(56-42)50-32(38(65)66)20-36(61)62/h3-18,31-32H,19-20H2,1-2H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56)/b4-3+/t31-,32-/m0/s1
InChIKey
AAPHTGGGSRIDHH-NECCUAJNSA-N
Compound name
(2S)-2-[[4-(4-acetylanilino)-6-[4-[(E)-2-[4-[[4-(4-acetylanilino)-6-[[(1S)-1,2-dicarboxyethyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1056.2126 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.2199 294.8
[M+Na]+ 1079.2018 301.2
[M-H]- 1055.2053 295.0
[M+NH4]+ 1074.2464 297.5
[M+K]+ 1095.1758 284.7
[M+H-H2O]+ 1039.2099 272.2
[M+HCOO]- 1101.2108 297.4
[M+CH3COO]- 1115.2265 299.3
[M+Na-2H]- 1077.1873 314.7
[M]+ 1056.2121 333.5
[M]- 1056.2131 333.5
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.