CID 471395

Bdbm1100

Structural Information

Molecular Formula
C35H34N2O6
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)O)CC4=CC(=CC=C4)C(=O)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H34N2O6/c38-32-30(18-17-24-9-3-1-4-10-24)36(22-26-13-7-15-28(19-26)33(39)40)35(43)37(31(32)21-25-11-5-2-6-12-25)23-27-14-8-16-29(20-27)34(41)42/h1-16,19-20,30-32,38H,17-18,21-23H2,(H,39,40)(H,41,42)/t30-,31-,32-/m1/s1
InChIKey
LBQQXOLUDHGVFS-XWHIBYANSA-N
Compound name
3-[[(4R,5R,6R)-4-benzyl-3-[(3-carboxyphenyl)methyl]-5-hydroxy-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

578.2417 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.24898 241.5
[M+Na]+ 601.23092 242.4
[M-H]- 577.23442 249.0
[M+NH4]+ 596.27552 237.9
[M+K]+ 617.20486 235.5
[M+H-H2O]+ 561.23896 226.7
[M+HCOO]- 623.23990 249.5
[M+CH3COO]- 637.25555 253.0
[M+Na-2H]- 599.21637 235.2
[M]+ 578.24115 238.1
[M]- 578.24225 238.1
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.