CID 11970551

Einecs 271-613-0

Structural Information

Molecular Formula
C57H77ClN8O10S4
SMILES
CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)NC(=O)C(C(=O)C(C)(C)C)N2/C(=N/S(=O)(=O)C3=CC=C(C=C3)C)/SC(=N2)C(C)C)Cl)NC(=O)C(C(=O)C(C)(C)C)N4/C(=N/S(=O)(=O)C5=CC=C(C=C5)C)/SC(=N4)C(C)C
InChI
InChI=1S/C57H77ClN8O10S4/c1-14-15-16-17-18-19-20-21-22-23-32-76-53(71)39-33-42(59-49(69)45(47(67)56(8,9)10)65-54(77-51(61-65)35(2)3)63-79(72,73)40-28-24-37(6)25-29-40)44(58)43(34-39)60-50(70)46(48(68)57(11,12)13)66-55(78-52(62-66)36(4)5)64-80(74,75)41-30-26-38(7)27-31-41/h24-31,33-36,45-46H,14-23,32H2,1-13H3,(H,59,69)(H,60,70)/b63-54-,64-55-
InChIKey
BTUQYAJHKIOHHX-LKALXXQVSA-N
Compound name
dodecyl 4-chloro-3,5-bis[[4,4-dimethyl-2-[(2Z)-2-(4-methylphenyl)sulfonylimino-5-propan-2-yl-1,3,4-thiadiazol-3-yl]-3-oxopentanoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1196.4333 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.440576 270.4
[M+Na]+ 1219.422518 286.7
[M-H]- 1195.426024 279.2
[M+NH4]+ 1214.467123 279.4
[M+K]+ 1235.396458 267.4
[M+H-H2O]+ 1179.430560 254.5
[M+HCOO]- 1241.431501 279.8
[M+CH3COO]- 1255.447151 345.2
[M+Na-2H]- 1217.407966 294.0
[M]+ 1196.43275142 326.0
[M]- 1196.43384858 326.0
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.