CID 13827773

1,2,4-triazolidine-4-acetamide, n-[2-chloro-5-[[3-(dodecylsulfonyl)-2-methyl-1-oxopropyl]amino]phenyl]-.alpha.-(2,2-dimethyl-1-oxopropyl)-3,5-dioxo-1-phenyl-2-(phenylmethyl)-

Structural Information

Molecular Formula
C44H58ClN5O7S
SMILES
CCCCCCCCCCCCS(=O)(=O)CC(C)C(=O)NC1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)N2C(=O)N(N(C2=O)C3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C44H58ClN5O7S/c1-6-7-8-9-10-11-12-13-14-21-28-58(56,57)31-32(2)40(52)46-34-26-27-36(45)37(29-34)47-41(53)38(39(51)44(3,4)5)49-42(54)48(30-33-22-17-15-18-23-33)50(43(49)55)35-24-19-16-20-25-35/h15-20,22-27,29,32,38H,6-14,21,28,30-31H2,1-5H3,(H,46,52)(H,47,53)
InChIKey
YLEBUZNZJREYSH-UHFFFAOYSA-N
Compound name
2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-[2-chloro-5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]phenyl]-4,4-dimethyl-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

835.3746 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.38188 293.8
[M+Na]+ 858.36382 291.2
[M-H]- 834.36732 301.2
[M+NH4]+ 853.40842 284.3
[M+K]+ 874.33776 286.2
[M+H-H2O]+ 818.37186 282.2
[M+HCOO]- 880.37280 294.6
[M+CH3COO]- 894.38845 302.8
[M+Na-2H]- 856.34927 287.1
[M]+ 835.37405 305.7
[M]- 835.37515 305.7
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.