CID 462339

Substituted cyclic urea 52

Structural Information

Molecular Formula
C19H34N2O3
SMILES
CC(C)[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2CC2)CC3CC3)C(C)C)O)O
InChI
InChI=1S/C19H34N2O3/c1-11(2)15-17(22)18(23)16(12(3)4)21(10-14-7-8-14)19(24)20(15)9-13-5-6-13/h11-18,22-23H,5-10H2,1-4H3/t15-,16-,17+,18+/m1/s1
InChIKey
PKNSWTXTLSKLHZ-BDXSIMOUSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-di(propan-2-yl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.25696 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.26424 176.4
[M+Na]+ 361.24618 179.4
[M-H]- 337.24968 181.2
[M+NH4]+ 356.29078 176.6
[M+K]+ 377.22012 179.2
[M+H-H2O]+ 321.25422 169.4
[M+HCOO]- 383.25516 185.6
[M+CH3COO]- 397.27081 221.1
[M+Na-2H]- 359.23163 170.2
[M]+ 338.25641 176.3
[M]- 338.25751 176.3
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.