CID 44137358

D-3263

Structural Information

Molecular Formula
C21H31N3O3
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)C(=O)N2C3=C(C=C(C=C3)OC)N(C2=O)CCN)C(C)C
InChI
InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1
InChIKey
ZGTYTFYRCIRWBL-HYVNUMGLSA-N
Compound name
3-(2-aminoethyl)-5-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

373.23654 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.24382 192.0
[M+Na]+ 396.22576 202.6
[M+NH4]+ 391.27036 197.4
[M+K]+ 412.19970 198.9
[M-H]- 372.22926 194.0
[M+Na-2H]- 394.21121 194.2
[M]+ 373.23599 193.7
[M]- 373.23709 193.7
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

patents stripe