CID 485369

Bdbm7030

Structural Information

Molecular Formula
C39H44N4O5
SMILES
CNC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)NC)CC4=CC5=C(C=C4)OCC5)O)O)CC6=CC7=C(C=C6)OCC7
InChI
InChI=1S/C39H44N4O5/c1-40-31-7-3-5-27(19-31)23-42-33(21-25-9-11-35-29(17-25)13-15-47-35)37(44)38(45)34(22-26-10-12-36-30(18-26)14-16-48-36)43(39(42)46)24-28-6-4-8-32(20-28)41-2/h3-12,17-20,33-34,37-38,40-41,44-45H,13-16,21-24H2,1-2H3/t33-,34-,37+,38+/m1/s1
InChIKey
GRZXUXXLRTYPJR-HVYOWVPISA-N
Compound name
(4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6-dihydroxy-1,3-bis[[3-(methylamino)phenyl]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

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.33848 262.3
[M+Na]+ 671.32042 263.9
[M-H]- 647.32392 276.3
[M+NH4]+ 666.36502 260.7
[M+K]+ 687.29436 263.1
[M+H-H2O]+ 631.32846 251.4
[M+HCOO]- 693.32940 270.5
[M+CH3COO]- 707.34505 264.8
[M+Na-2H]- 669.30587 253.6
[M]+ 648.33065 258.9
[M]- 648.33175 258.9
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.