CID 462342

(4r,5s,6s,7r)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C27H32F2N2O3
SMILES
C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3CC3)CC4=CC=C(C=C4)F)O)O)CC5=CC=C(C=C5)F
InChI
InChI=1S/C27H32F2N2O3/c28-21-9-5-17(6-10-21)13-23-25(32)26(33)24(14-18-7-11-22(29)12-8-18)31(16-20-3-4-20)27(34)30(23)15-19-1-2-19/h5-12,19-20,23-26,32-33H,1-4,13-16H2/t23-,24-,25+,26+/m1/s1
InChIKey
QGJOHLVESASOJB-XPGKHFPBSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-4,7-bis[(4-fluorophenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.2381 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.24538 198.8
[M+Na]+ 493.22732 202.6
[M-H]- 469.23082 205.6
[M+NH4]+ 488.27192 194.2
[M+K]+ 509.20126 200.6
[M+H-H2O]+ 453.23536 189.1
[M+HCOO]- 515.23630 208.4
[M+CH3COO]- 529.25195 202.6
[M+Na-2H]- 491.21277 192.7
[M]+ 470.23755 196.3
[M]- 470.23865 196.3
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.