CID 16130907

Chembl1206437

Structural Information

Molecular Formula
C74H94N24O22S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N(CCCC(=O)N)CCCC(=O)N)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)N(CCCC(=O)N)CCCC(=O)N)NC7=CC(=CC=C7)S(=O)(=O)N(CCCC(=O)N)CCCC(=O)N)S(=O)(=O)O)S(=O)(=O)O)NC8=CC(=CC=C8)S(=O)(=O)N(CCCC(=O)N)CCCC(=O)N
InChI
InChI=1S/C74H94N24O22S6/c75-61(99)21-5-33-95(34-6-22-62(76)100)121(107,108)53-17-1-13-47(41-53)83-69-89-70(84-48-14-2-18-54(42-48)122(109,110)96(35-7-23-63(77)101)36-8-24-64(78)102)92-73(91-69)87-51-29-31-57(59(45-51)125(115,116)117)58-32-30-52(46-60(58)126(118,119)120)88-74-93-71(85-49-15-3-19-55(43-49)123(111,112)97(37-9-25-65(79)103)38-10-26-66(80)104)90-72(94-74)86-50-16-4-20-56(44-50)124(113,114)98(39-11-27-67(81)105)40-12-28-68(82)106/h1-4,13-20,29-32,41-46H,5-12,21-28,33-40H2,(H2,75,99)(H2,76,100)(H2,77,101)(H2,78,102)(H2,79,103)(H2,80,104)(H2,81,105)(H2,82,106)(H,115,116,117)(H,118,119,120)(H3,83,84,87,89,91,92)(H3,85,86,88,90,93,94)
InChIKey
JTHKWNUPQNCBDE-UHFFFAOYSA-N
Compound name
5-[[4,6-bis[3-[bis(4-amino-4-oxobutyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[4-[[4,6-bis[3-[bis(4-amino-4-oxobutyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1862.5299 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1863.5372 349.2
[M+Na]+ 1885.5191 354.1
[M-H]- 1861.5226 355.3
[M+NH4]+ 1880.5637 351.9
[M+K]+ 1901.4931 344.7
[M+H-H2O]+ 1845.5272 332.4
[M+HCOO]- 1907.5281 349.8
[M+CH3COO]- 1921.5438 349.1
[M+Na-2H]- 1883.5046 381.2
[M]+ 1862.5294 371.9
[M]- 1862.5304 371.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.