CID 485373

Bdbm7034

Structural Information

Molecular Formula
C43H48N4O7
SMILES
CC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)C)CC4=CC5=C(C=C4)OCCN5C)O)O)CC6=CC7=C(C=C6)OCCN7C
InChI
InChI=1S/C43H48N4O7/c1-27(48)33-9-5-7-31(19-33)25-46-37(23-29-11-13-39-35(21-29)44(3)15-17-53-39)41(50)42(51)38(24-30-12-14-40-36(22-30)45(4)16-18-54-40)47(43(46)52)26-32-8-6-10-34(20-32)28(2)49/h5-14,19-22,37-38,41-42,50-51H,15-18,23-26H2,1-4H3/t37-,38-,41+,42+/m1/s1
InChIKey
ULZQPXCCYGSIEK-VNXDFUDDSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-acetylphenyl)methyl]-5,6-dihydroxy-4,7-bis[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

732.3523 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.35958 286.7
[M+Na]+ 755.34152 287.4
[M-H]- 731.34502 295.9
[M+NH4]+ 750.38612 275.4
[M+K]+ 771.31546 288.6
[M+H-H2O]+ 715.34956 269.7
[M+HCOO]- 777.35050 283.0
[M+CH3COO]- 791.36615 285.0
[M+Na-2H]- 753.32697 275.4
[M]+ 732.35175 282.1
[M]- 732.35285 282.1
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.