CID 467233

Chembl304342

Structural Information

Molecular Formula
C40H41N3O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NOCC3=CC=CC=C3)N2CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C40H41N3O3/c44-38-36(26-31-16-6-1-7-17-31)42(28-33-20-10-3-11-21-33)40(41-46-30-35-24-14-5-15-25-35)43(29-34-22-12-4-13-23-34)37(39(38)45)27-32-18-8-2-9-19-32/h1-25,36-39,44-45H,26-30H2/t36-,37-,38+,39+/m1/s1
InChIKey
SGUBZLAJYGLROJ-AJWAGCPHSA-N
Compound name
(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-2-phenylmethoxyimino-1,3-diazepane-5,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.3148 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.32208 260.7
[M+Na]+ 634.30402 260.7
[M-H]- 610.30752 272.9
[M+NH4]+ 629.34862 257.1
[M+K]+ 650.27796 257.1
[M+H-H2O]+ 594.31206 245.1
[M+HCOO]- 656.31300 272.7
[M+CH3COO]- 670.32865 262.3
[M+Na-2H]- 632.28947 256.6
[M]+ 611.31425 253.8
[M]- 611.31535 253.8
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.