CID 116759

71297-15-9

Structural Information

Molecular Formula
C44H55ClN4O8
SMILES
CCCCCCCCCCCCOC(=O)C(C)OC(=O)C1=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/C44H55ClN4O8/c1-6-7-8-9-10-11-12-13-14-21-28-56-40(52)31(2)57-41(53)33-26-27-35(45)36(29-33)46-39(51)37(38(50)44(3,4)5)48-42(54)47(30-32-22-17-15-18-23-32)49(43(48)55)34-24-19-16-20-25-34/h15-20,22-27,29,31,37H,6-14,21,28,30H2,1-5H3,(H,46,51)
InChIKey
ONXHKHVNPZCHFB-UHFFFAOYSA-N
Compound name
(1-dodecoxy-1-oxopropan-2-yl) 3-[[2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

802.37085 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.37813 287.0
[M+Na]+ 825.36007 284.9
[M-H]- 801.36357 294.6
[M+NH4]+ 820.40467 278.2
[M+K]+ 841.33401 281.4
[M+H-H2O]+ 785.36811 273.8
[M+HCOO]- 847.36905 291.8
[M+CH3COO]- 861.38470 297.2
[M+Na-2H]- 823.34552 276.6
[M]+ 802.37030 299.4
[M]- 802.37140 299.4
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

patents stripe