CID 78410982

53499-88-0

Structural Information

Molecular Formula
C52H66N14O20S6
SMILES
CCN(CC)CCCN(CCC(=O)N)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)C5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)N(CCCN(CC)CC)CCC(=O)N)S(=O)(=O)O)S(=O)(=O)O)C6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C52H66N14O20S6/c1-5-63(6-2)23-9-25-65(27-21-45(53)67)51-59-47(39-31-37(87(69,70)71)17-19-41(39)89(75,76)77)57-49(61-51)55-35-15-13-33(43(29-35)91(81,82)83)11-12-34-14-16-36(30-44(34)92(84,85)86)56-50-58-48(40-32-38(88(72,73)74)18-20-42(40)90(78,79)80)60-52(62-50)66(28-22-46(54)68)26-10-24-64(7-3)8-4/h11-20,29-32H,5-10,21-28H2,1-4H3,(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)(H,55,57,59,61)(H,56,58,60,62)
InChIKey
JEOFOQUQXSAZDR-UHFFFAOYSA-N
Compound name
2-[4-[(3-amino-3-oxopropyl)-[3-(diethylamino)propyl]amino]-6-[4-[2-[4-[[4-[(3-amino-3-oxopropyl)-[3-(diethylamino)propyl]amino]-6-(2,5-disulfophenyl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1398.2902 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1399.2975 305.8
[M+Na]+ 1421.2794 315.9
[M+NH4]+ 1416.3240 313.5
[M+K]+ 1437.2534 311.2
[M-H]- 1397.2829 309.9
[M+Na-2H]- 1419.2649 334.1
[M]+ 1398.2897 312.7
[M]- 1398.2907 312.7
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

No patent data available for this compound.