CID 16724383

Urea, n-[(3ar,4r,7r,7as,8r)-1,3,3a,4,7,7a-hexahydro-5-methyl-8-(1-methylethyl)-1,3-dioxo-4,7-ethano-2h-isoindol-2-yl]-n'-(4-methoxy)phenyl-

Structural Information

Molecular Formula
C22H27N3O4
SMILES
CC1=C[C@H]2[C@H](C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)NC(=O)NC4=CC=C(C=C4)OC)C(C)C
InChI
InChI=1S/C22H27N3O4/c1-11(2)15-10-16-12(3)9-17(15)19-18(16)20(26)25(21(19)27)24-22(28)23-13-5-7-14(29-4)8-6-13/h5-9,11,15-19H,10H2,1-4H3,(H2,23,24,28)/t15-,16+,17+,18-,19+/m1/s1
InChIKey
CEJQAOSCCDODQP-SPOLIRPYSA-N
Compound name
1-(4-methoxyphenyl)-3-[(1R,2S,6R,7R,10R)-8-methyl-3,5-dioxo-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.20016 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.20744 192.1
[M+Na]+ 420.18938 195.2
[M-H]- 396.19288 193.1
[M+NH4]+ 415.23398 207.8
[M+K]+ 436.16332 192.2
[M+H-H2O]+ 380.19742 185.0
[M+HCOO]- 442.19836 202.0
[M+CH3COO]- 456.21401 236.0
[M+Na-2H]- 418.17483 193.7
[M]+ 397.19961 195.5
[M]- 397.20071 195.5
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.