CID 138395868

Dtxsid30889941

Structural Information

Molecular Formula
C52H50N14O20S6
SMILES
C1=CC=C(C=C1)CN(CCC(=O)N)C2=NC(=NC(=N2)NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)NC4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)NC6=NC(=NC(=N6)N(CCC(=O)N)CC7=CC=CC=C7)NC8=C(C=CC(=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C52H50N14O20S6/c53-45(67)21-23-65(29-31-7-3-1-4-8-31)51-61-47(59-49(63-51)57-39-27-37(87(69,70)71)17-19-41(39)89(75,76)77)55-35-15-13-33(43(25-35)91(81,82)83)11-12-34-14-16-36(26-44(34)92(84,85)86)56-48-60-50(58-40-28-38(88(72,73)74)18-20-42(40)90(78,79)80)64-52(62-48)66(24-22-46(54)68)30-32-9-5-2-6-10-32/h1-20,25-28H,21-24,29-30H2,(H2,53,67)(H2,54,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H2,55,57,59,61,63)(H2,56,58,60,62,64)
InChIKey
BVYBXZAVJFSTNA-UHFFFAOYSA-N
Compound name
2-[[4-[(3-amino-3-oxopropyl)-benzylamino]-6-[4-[2-[4-[[4-[(3-amino-3-oxopropyl)-benzylamino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1382.165 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1383.1723 315.1
[M+Na]+ 1405.1542 328.7
[M-H]- 1381.1577 319.8
[M+NH4]+ 1400.1988 321.2
[M+K]+ 1421.1282 311.5
[M+H-H2O]+ 1365.1623 300.9
[M+HCOO]- 1427.1632 320.6
[M+CH3COO]- 1441.1789 321.3
[M+Na-2H]- 1403.1397 334.5
[M]+ 1382.1645 356.2
[M]- 1382.1655 356.2
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.