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
1
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]+ 1197.4406 270.4
[M+Na]+ 1219.4225 286.7
[M-H]- 1195.4260 279.2
[M+NH4]+ 1214.4671 279.4
[M+K]+ 1235.3965 267.4
[M+H-H2O]+ 1179.4306 254.5
[M+HCOO]- 1241.4315 279.8
[M+CH3COO]- 1255.4472 345.2
[M+Na-2H]- 1217.4080 294.0
[M]+ 1196.4328 326.0
[M]- 1196.4338 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.