CID 5281143

Tentoxin

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-LFXZBHHUSA-N
Compound name
trans-(3S,6S,12Z)-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
3
Annotation Hits

87
References

294
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 201.9
[M+Na]+ 437.21592 208.3
[M-H]- 413.21942 198.8
[M+NH4]+ 432.26052 203.4
[M+K]+ 453.18986 202.0
[M+H-H2O]+ 397.22396 195.6
[M+HCOO]- 459.22490 208.8
[M+CH3COO]- 473.24055 220.5
[M+Na-2H]- 435.20137 194.1
[M]+ 414.22615 194.4
[M]- 414.22725 194.4
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

No patent data available for this compound.