CID 5278923

(2r)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]phenyl]phenoxy]methyl]-3h-imidazo[2,1-b]oxazole

Structural Information

Molecular Formula
C31H30F3N5O5
SMILES
C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)C4=CC=C(C=C4)N5CCCN(CC5)C6=CC=C(C=C6)OC(F)(F)F
InChI
InChI=1S/C31H30F3N5O5/c1-30(20-38-19-28(39(40)41)35-29(38)44-30)21-42-26-11-5-23(6-12-26)22-3-7-24(8-4-22)36-15-2-16-37(18-17-36)25-9-13-27(14-10-25)43-31(32,33)34/h3-14,19H,2,15-18,20-21H2,1H3/t30-/m1/s1
InChIKey
JDNVLEHIXLJJKF-SSEXGKCCSA-N
Compound name
(2R)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.2199 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.22718 240.1
[M+Na]+ 632.20912 242.8
[M-H]- 608.21262 249.7
[M+NH4]+ 627.25372 239.7
[M+K]+ 648.18306 237.5
[M+H-H2O]+ 592.21716 227.7
[M+HCOO]- 654.21810 247.9
[M+CH3COO]- 668.23375 249.0
[M+Na-2H]- 630.19457 239.1
[M]+ 609.21935 233.1
[M]- 609.22045 233.1
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.