CID 462341

Substituted cyclic urea 53

Structural Information

Molecular Formula
C19H34N2O3S2
SMILES
CSCC[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2CC2)CC3CC3)CCSC)O)O
InChI
InChI=1S/C19H34N2O3S2/c1-25-9-7-15-17(22)18(23)16(8-10-26-2)21(12-14-5-6-14)19(24)20(15)11-13-3-4-13/h13-18,22-23H,3-12H2,1-2H3/t15-,16-,17+,18+/m1/s1
InChIKey
QLVYCDTXENMCPX-BDXSIMOUSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis(2-methylsulfanylethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.20108 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.20836 179.6
[M+Na]+ 425.19030 180.1
[M-H]- 401.19380 182.3
[M+NH4]+ 420.23490 177.6
[M+K]+ 441.16424 178.7
[M+H-H2O]+ 385.19834 171.7
[M+HCOO]- 447.19928 181.3
[M+CH3COO]- 461.21493 225.5
[M+Na-2H]- 423.17575 171.9
[M]+ 402.20053 181.7
[M]- 402.20163 181.7
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

No patent data available for this compound.