CID 472049

(4r,5s,6s,7r)-1,3-bis{[4-(methoxycarbonyl)phenyl]methyl}-4,7-bis(phenoxymethyl)-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C37H38N2O9
SMILES
COC(=O)C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=C(C=C3)C(=O)OC)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5
InChI
InChI=1S/C37H38N2O9/c1-45-35(42)27-17-13-25(14-18-27)21-38-31(23-47-29-9-5-3-6-10-29)33(40)34(41)32(24-48-30-11-7-4-8-12-30)39(37(38)44)22-26-15-19-28(20-16-26)36(43)46-2/h3-20,31-34,40-41H,21-24H2,1-2H3/t31-,32-,33+,34+/m1/s1
InChIKey
QHCPFNABVWBWET-WZJLIZBTSA-N
Compound name
methyl 4-[[(4R,5S,6S,7R)-5,6-dihydroxy-3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-4,7-bis(phenoxymethyl)-1,3-diazepan-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

654.25775 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.26503 258.5
[M+Na]+ 677.24697 258.4
[M-H]- 653.25047 268.5
[M+NH4]+ 672.29157 253.1
[M+K]+ 693.22091 262.0
[M+H-H2O]+ 637.25501 244.3
[M+HCOO]- 699.25595 267.8
[M+CH3COO]- 713.27160 263.7
[M+Na-2H]- 675.23242 251.5
[M]+ 654.25720 258.7
[M]- 654.25830 258.7
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

patents stripe