CID 6442695

65452-16-6

Structural Information

Molecular Formula
C22H30N4O4
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C/C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C
InChI
InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12+/t15-,17-/m0/s1
InChIKey
SIIRBDOFKDACOK-YQMBXKBSSA-N
Compound name
(3S,6S,12E)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

87
References

302
Patents

414.2267 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.23398 200.6
[M+Na]+ 437.21592 210.3
[M+NH4]+ 432.26052 201.2
[M+K]+ 453.18986 206.0
[M-H]- 413.21942 199.4
[M+Na-2H]- 435.20137 201.0
[M]+ 414.22615 200.7
[M]- 414.22725 200.7
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

No patent data available for this compound.