CID 485364

Bdbm7025

Structural Information

Molecular Formula
C39H42N2O9
SMILES
C1COC2=C(O1)C=CC(=C2)C[C@@H]3[C@@H]([C@H]([C@H](N(C(=O)N3CC4=CC=C(C=C4)CO)CC5=CC=C(C=C5)CO)CC6=CC7=C(C=C6)OCCO7)O)O
InChI
InChI=1S/C39H42N2O9/c42-23-27-5-1-25(2-6-27)21-40-31(17-29-9-11-33-35(19-29)49-15-13-47-33)37(44)38(45)32(18-30-10-12-34-36(20-30)50-16-14-48-34)41(39(40)46)22-26-3-7-28(24-43)8-4-26/h1-12,19-20,31-32,37-38,42-45H,13-18,21-24H2/t31-,32-,37+,38+/m1/s1
InChIKey
UMKGIYRNMMTPJS-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[[4-(hydroxymethyl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.289 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.29628 269.9
[M+Na]+ 705.27822 270.1
[M-H]- 681.28172 280.5
[M+NH4]+ 700.32282 259.5
[M+K]+ 721.25216 274.5
[M+H-H2O]+ 665.28626 255.3
[M+HCOO]- 727.28720 267.6
[M+CH3COO]- 741.30285 269.7
[M+Na-2H]- 703.26367 263.5
[M]+ 682.28845 265.8
[M]- 682.28955 265.8
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.