CID 515855

Chembl309557

Structural Information

Molecular Formula
C37H38N4O5
SMILES
COC(=O)CC1=CC(=CC=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C37H38N4O5/c1-46-34(42)21-27-13-8-14-28(17-27)23-40-32(19-25-9-4-2-5-10-25)35(43)36(44)33(20-26-11-6-3-7-12-26)41(37(40)45)24-29-15-16-31-30(18-29)22-38-39-31/h2-18,22,32-33,35-36,43-44H,19-21,23-24H2,1H3,(H,38,39)/t32-,33-,35+,36+/m1/s1
InChIKey
NFLSBSNFRZFUJE-IHIHPJAWSA-N
Compound name
methyl 2-[3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-2-oxo-1,3-diazepan-1-yl]methyl]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

618.28424 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.29152 256.7
[M+Na]+ 641.27346 259.8
[M-H]- 617.27696 265.2
[M+NH4]+ 636.31806 253.0
[M+K]+ 657.24740 256.4
[M+H-H2O]+ 601.28150 242.3
[M+HCOO]- 663.28244 264.1
[M+CH3COO]- 677.29809 258.6
[M+Na-2H]- 639.25891 249.9
[M]+ 618.28369 253.4
[M]- 618.28479 253.4
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.