CID 469627

Chembl265219

Structural Information

Molecular Formula
C41H42N6O5
SMILES
COC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C4=CC=NN4)CC5=CC(=CC=C5)C6=CC=NN6)CC7=CC=C(C=C7)OC)O)O
InChI
InChI=1S/C41H42N6O5/c1-51-33-13-9-27(10-14-33)23-37-39(48)40(49)38(24-28-11-15-34(52-2)16-12-28)47(26-30-6-4-8-32(22-30)36-18-20-43-45-36)41(50)46(37)25-29-5-3-7-31(21-29)35-17-19-42-44-35/h3-22,37-40,48-49H,23-26H2,1-2H3,(H,42,44)(H,43,45)/t37-,38-,39+,40+/m1/s1
InChIKey
LCESHYGFELECTB-WESAGZJESA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-4,7-bis[(4-methoxyphenyl)methyl]-1,3-bis[[3-(1H-pyrazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.32166 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.32894 268.0
[M+Na]+ 721.31088 270.9
[M-H]- 697.31438 279.4
[M+NH4]+ 716.35548 259.0
[M+K]+ 737.28482 266.4
[M+H-H2O]+ 681.31892 251.5
[M+HCOO]- 743.31986 274.0
[M+CH3COO]- 757.33551 268.5
[M+Na-2H]- 719.29633 257.5
[M]+ 698.32111 264.3
[M]- 698.32221 264.3
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.