CID 464297

183860-47-1

Structural Information

Molecular Formula
C39H38N6O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NCC#N)CC4=CC(=CC=C4)C(=O)NCC#N)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C39H38N6O5/c40-17-19-42-37(48)31-15-7-13-29(21-31)25-44-33(23-27-9-3-1-4-10-27)35(46)36(47)34(24-28-11-5-2-6-12-28)45(39(44)50)26-30-14-8-16-32(22-30)38(49)43-20-18-41/h1-16,21-22,33-36,46-47H,19-20,23-26H2,(H,42,48)(H,43,49)/t33-,34-,35+,36+/m1/s1
InChIKey
MXFDAKCCGMVOPP-NWJWHWDBSA-N
Compound name
N-(cyanomethyl)-3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-(cyanomethylcarbamoyl)phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

670.29034 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.29762 253.1
[M+Na]+ 693.27956 256.6
[M-H]- 669.28306 255.7
[M+NH4]+ 688.32416 248.0
[M+K]+ 709.25350 251.9
[M+H-H2O]+ 653.28760 232.8
[M+HCOO]- 715.28854 255.7
[M+CH3COO]- 729.30419 271.9
[M+Na-2H]- 691.26501 244.8
[M]+ 670.28979 240.4
[M]- 670.29089 240.4
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.