CID 485357

Chembl34433

Structural Information

Molecular Formula
C39H44N4O5
SMILES
CN1CCOC2=C1C=C(C=C2)C[C@@H]3[C@@H]([C@H]([C@H](N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC7=C(C=C6)OCCN7C)O)O
InChI
InChI=1S/C39H44N4O5/c1-40-17-19-47-35-15-13-29(21-31(35)40)23-33-37(44)38(45)34(24-30-14-16-36-32(22-30)41(2)18-20-48-36)43(26-28-11-7-4-8-12-28)39(46)42(33)25-27-9-5-3-6-10-27/h3-16,21-22,33-34,37-38,44-45H,17-20,23-26H2,1-2H3/t33-,34-,37+,38+/m1/s1
InChIKey
SMDNSMSAGVSMIP-HVYOWVPISA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-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

1
References

0
Patents

648.3312 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.33848 270.5
[M+Na]+ 671.32042 272.5
[M-H]- 647.32392 279.5
[M+NH4]+ 666.36502 262.6
[M+K]+ 687.29436 270.8
[M+H-H2O]+ 631.32846 253.0
[M+HCOO]- 693.32940 269.4
[M+CH3COO]- 707.34505 270.2
[M+Na-2H]- 669.30587 262.7
[M]+ 648.33065 263.5
[M]- 648.33175 263.5
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.