CID 71699712

Atglistatin

Structural Information

Molecular Formula
C17H21N3O
SMILES
CN(C)C1=CC=C(C=C1)C2=CC(=CC=C2)NC(=O)N(C)C
InChI
InChI=1S/C17H21N3O/c1-19(2)16-10-8-13(9-11-16)14-6-5-7-15(12-14)18-17(21)20(3)4/h5-12H,1-4H3,(H,18,21)
InChIKey
AWOPBSAJHCUSAS-UHFFFAOYSA-N
Compound name
3-[3-[4-(dimethylamino)phenyl]phenyl]-1,1-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

46
Patents

283.16846 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.17574 168.8
[M+Na]+ 306.15768 173.7
[M-H]- 282.16118 178.2
[M+NH4]+ 301.20228 184.9
[M+K]+ 322.13162 172.4
[M+H-H2O]+ 266.16572 159.7
[M+HCOO]- 328.16666 195.6
[M+CH3COO]- 342.18231 215.8
[M+Na-2H]- 304.14313 172.1
[M]+ 283.16791 170.0
[M]- 283.16901 170.0
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

patents stripe