CID 9941484

Be-22179

Structural Information

Molecular Formula
C46H48N10O12S4
SMILES
CN1C2CSSCC(C(=O)N(C(=C)C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)C)N(C(=O)CNC(=O)C(CSC(=O)C(=C)N(C2=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C
InChI
InChI=1S/C46H48N10O12S4/c1-23-45(67)69-19-29(51-41(63)37-33(57)15-25-11-7-9-13-27(25)49-37)39(61)47-18-36(60)56(6)32-22-72-71-21-31(43(65)53(23)3)55(5)35(59)17-48-40(62)30(20-70-46(68)24(2)54(4)44(32)66)52-42(64)38-34(58)16-26-12-8-10-14-28(26)50-38/h7-16,29-32,57-58H,1-2,17-22H2,3-6H3,(H,47,61)(H,48,62)(H,51,63)(H,52,64)
InChIKey
QLOZXPNJEDVFIH-UHFFFAOYSA-N
Compound name
3-hydroxy-N-[20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

7
Patents

1060.2336 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.2409 310.5
[M+Na]+ 1083.2228 317.9
[M+NH4]+ 1078.2674 314.8
[M+K]+ 1099.1968 316.7
[M-H]- 1059.2263 310.4
[M+Na-2H]- 1081.2083 330.9
[M]+ 1060.2331 313.9
[M]- 1060.2341 313.9
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

patents stripe