CID 155926056

205764-98-3

Structural Information

Molecular Formula
C40H36N12O14S2
SMILES
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=CC=C6)N[C@@H](CC(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H36N12O14S2/c53-31(54)19-27(33(57)58)45-39-49-35(41-23-7-3-1-4-8-23)47-37(51-39)43-25-15-13-21(29(17-25)67(61,62)63)11-12-22-14-16-26(18-30(22)68(64,65)66)44-38-48-36(42-24-9-5-2-6-10-24)50-40(52-38)46-28(34(59)60)20-32(55)56/h1-18,27-28H,19-20H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H3,41,43,45,47,49,51)(H3,42,44,46,48,50,52)/b12-11+/t27-,28-/m0/s1
InChIKey
NPDMAUORQGJPSX-WOUJKONLSA-N
Compound name
(2S)-2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-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

972.1915 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.19878 280.5
[M+Na]+ 995.18072 290.6
[M+NH4]+ 990.22532 288.6
[M+K]+ 1011.1547 285.7
[M-H]- 971.18422 283.9
[M+Na-2H]- 993.16617 306.9
[M]+ 972.19095 287.3
[M]- 972.19205 287.3
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

No patent data available for this compound.