CID 165361768

Dtxsid701343303

Structural Information

Molecular Formula
C40H36N12O26S6
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)N[C@@H](CC(=O)O)C(=O)O)NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N[C@@H](CC(=O)O)C(=O)O)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H36N12O26S6/c53-31(54)15-25(33(57)58)45-39-49-35(47-37(51-39)43-23-13-21(79(61,62)63)7-9-27(23)81(67,68)69)41-19-5-3-17(29(11-19)83(73,74)75)1-2-18-4-6-20(12-30(18)84(76,77)78)42-36-48-38(52-40(50-36)46-26(34(59)60)16-32(55)56)44-24-14-22(80(64,65)66)8-10-28(24)82(70,71)72/h1-14,25-26H,15-16H2,(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)(H,73,74,75)(H,76,77,78)(H3,41,43,45,47,49,51)(H3,42,44,46,48,50,52)/t25-,26-/m0/s1
InChIKey
SEOBYAXFOXLFHZ-UIOOFZCWSA-N
Compound name
(2S)-2-[[4-[4-[2-[4-[[4-[[(1S)-1,2-dicarboxyethyl]amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1292.0188 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1293.0261 296.5
[M+Na]+ 1315.0080 306.6
[M-H]- 1291.0115 301.1
[M+NH4]+ 1310.0526 301.1
[M+K]+ 1330.9820 290.7
[M+H-H2O]+ 1275.0161 283.6
[M+HCOO]- 1337.0170 300.9
[M+CH3COO]- 1351.0327 302.3
[M+Na-2H]- 1312.9935 314.4
[M]+ 1292.0183 326.5
[M]- 1292.0193 326.5
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.