CID 462340

Bdbm7016

Structural Information

Molecular Formula
C35H34N2O7
SMILES
C1OC2=C(O1)C=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)OCO7)O)O
InChI
InChI=1S/C35H34N2O7/c38-33-27(15-25-11-13-29-31(17-25)43-21-41-29)36(19-23-7-3-1-4-8-23)35(40)37(20-24-9-5-2-6-10-24)28(34(33)39)16-26-12-14-30-32(18-26)44-22-42-30/h1-14,17-18,27-28,33-34,38-39H,15-16,19-22H2/t27-,28-,33+,34+/m1/s1
InChIKey
QMNHBQAFCJWMJT-RJNBBFARSA-N
Compound name
(4R,5S,6S,7R)-4,7-bis(1,3-benzodioxol-5-ylmethyl)-1,3-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

594.2366 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.24388 242.5
[M+Na]+ 617.22582 246.3
[M-H]- 593.22932 257.7
[M+NH4]+ 612.27042 240.7
[M+K]+ 633.19976 247.8
[M+H-H2O]+ 577.23386 233.6
[M+HCOO]- 639.23480 248.8
[M+CH3COO]- 653.25045 247.1
[M+Na-2H]- 615.21127 235.2
[M]+ 594.23605 241.6
[M]- 594.23715 241.6
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.