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]+ 439.222756 206.9
[M+Na]+ 461.204698 209.3
[M-H]- 437.208204 211.4
[M+NH4]+ 456.249303 211.4
[M+K]+ 477.178638 209.2
[M+H-H2O]+ 421.212740 196.2
[M+HCOO]- 483.213681 219.0
[M+CH3COO]- 497.229331 225.3
[M+Na-2H]- 459.190146 203.2
[M]+ 438.21493142 203.3
[M]- 438.21602858 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.