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 316.4
[M+Na]+ 1421.2794 328.4
[M-H]- 1397.2829 320.8
[M+NH4]+ 1416.3240 321.9
[M+K]+ 1437.2534 310.2
[M+H-H2O]+ 1381.2875 302.8
[M+HCOO]- 1443.2884 321.3
[M+CH3COO]- 1457.3041 322.1
[M+Na-2H]- 1419.2649 338.4
[M]+ 1398.2897 355.8
[M]- 1398.2907 355.8
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.