CID 6475703

Ethyl (e)-3-[(5r,6s,7r)-7-benzyl-6-hydroxy-4-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]prop-2-enoate

Structural Information

Molecular Formula
C25H30N2O5
SMILES
CCOC(=O)/C=C/[C@@H]1[C@H]([C@H](NC(=O)CN1CC2=CC=C(C=C2)OC)CC3=CC=CC=C3)O
InChI
InChI=1S/C25H30N2O5/c1-3-32-24(29)14-13-22-25(30)21(15-18-7-5-4-6-8-18)26-23(28)17-27(22)16-19-9-11-20(31-2)12-10-19/h4-14,21-22,25,30H,3,15-17H2,1-2H3,(H,26,28)/b14-13+/t21-,22-,25+/m1/s1
InChIKey
UTLAGHPFZJAEKL-YWUWNQRYSA-N
Compound name
ethyl (E)-3-[(5R,6S,7R)-7-benzyl-6-hydroxy-4-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-5-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.21548 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22276 206.9
[M+Na]+ 461.20470 209.3
[M-H]- 437.20820 211.4
[M+NH4]+ 456.24930 211.4
[M+K]+ 477.17864 209.2
[M+H-H2O]+ 421.21274 196.2
[M+HCOO]- 483.21368 219.0
[M+CH3COO]- 497.22933 225.3
[M+Na-2H]- 459.19015 203.2
[M]+ 438.21493 203.3
[M]- 438.21603 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.