CID 471481

Sc133

Structural Information

Molecular Formula
C37H40N2O7
SMILES
C1CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCCO5)O)O)CC6=CC7=C(C=C6)OCCO7
InChI
InChI=1S/C37H40N2O7/c40-35-29(19-27-11-13-31-33(21-27)45-17-15-43-31)38(23-25-7-3-1-4-8-25)37(42)39(24-26-9-5-2-6-10-26)30(36(35)41)20-28-12-14-32-34(22-28)46-18-16-44-32/h1,3-5,7-14,21-22,29-30,35-36,40-41H,2,6,15-20,23-24H2/t29-,30-,35+,36+/m1/s1
InChIKey
KDWJWCZJSCVSPR-PQFLWIRSSA-N
Compound name
(4R,5S,6S,7R)-1-benzyl-3-(cyclohexa-1,5-dien-1-ylmethyl)-4,7-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

624.28357 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.29085 255.7
[M+Na]+ 647.27279 256.2
[M-H]- 623.27629 267.7
[M+NH4]+ 642.31739 248.4
[M+K]+ 663.24673 258.9
[M+H-H2O]+ 607.28083 241.2
[M+HCOO]- 669.28177 255.4
[M+CH3COO]- 683.29742 256.8
[M+Na-2H]- 645.25824 250.4
[M]+ 624.28302 249.2
[M]- 624.28412 249.2
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

patents stripe