CID 485361

Bdbm7022

Structural Information

Molecular Formula
C39H44N4O7
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)OCCO5)O)O)CC6=CC7=C(C=C6)OCCO7
InChI
InChI=1S/C39H44N4O7/c1-40-29-7-3-5-27(17-29)23-42-31(19-25-9-11-33-35(21-25)49-15-13-47-33)37(44)38(45)32(20-26-10-12-34-36(22-26)50-16-14-48-34)43(39(42)46)24-28-6-4-8-30(18-28)41-2/h3-12,17-18,21-22,31-32,37-38,40-41,44-45H,13-16,19-20,23-24H2,1-2H3/t31-,32-,37+,38+/m1/s1
InChIKey
QWXVAJISGYODFJ-RGXXHLTKSA-N
Compound name
(4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-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

680.321 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.32828 274.8
[M+Na]+ 703.31022 275.3
[M-H]- 679.31372 287.5
[M+NH4]+ 698.35482 265.5
[M+K]+ 719.28416 279.2
[M+H-H2O]+ 663.31826 259.4
[M+HCOO]- 725.31920 276.8
[M+CH3COO]- 739.33485 275.0
[M+Na-2H]- 701.29567 269.9
[M]+ 680.32045 270.4
[M]- 680.32155 270.4
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.