CID 471316

Bdbm1111

Structural Information

Molecular Formula
C35H34N6O4
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)ON=C4N)CC5=CC6=C(C=C5)ON=C6N)CC7=CC=CC=C7)O
InChI
InChI=1S/C35H34N6O4/c36-33-26-17-24(12-15-30(26)44-38-33)20-40-28(14-11-22-7-3-1-4-8-22)32(42)29(19-23-9-5-2-6-10-23)41(35(40)43)21-25-13-16-31-27(18-25)34(37)39-45-31/h1-10,12-13,15-18,28-29,32,42H,11,14,19-21H2,(H2,36,38)(H2,37,39)/t28-,29-,32-/m1/s1
InChIKey
XYGAZPXCXXYIJV-MZMMNKLXSA-N
Compound name
(4R,5R,6R)-1,3-bis[(3-amino-1,2-benzoxazol-5-yl)methyl]-4-benzyl-5-hydroxy-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

602.26416 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.27144 244.1
[M+Na]+ 625.25338 250.9
[M-H]- 601.25688 256.9
[M+NH4]+ 620.29798 241.6
[M+K]+ 641.22732 244.1
[M+H-H2O]+ 585.26142 230.9
[M+HCOO]- 647.26236 256.3
[M+CH3COO]- 661.27801 248.8
[M+Na-2H]- 623.23883 239.7
[M]+ 602.26361 246.4
[M]- 602.26471 246.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.