CID 464306

183855-10-9

Structural Information

Molecular Formula
C49H50N6O5
SMILES
CC1=CC(=NC(=C1)NC(=O)C2=CC=CC(=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)C(=O)NC5=CC(=CC(=N5)C)C)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7)C
InChI
InChI=1S/C49H50N6O5/c1-31-21-33(3)50-43(23-31)52-47(58)39-19-11-17-37(25-39)29-54-41(27-35-13-7-5-8-14-35)45(56)46(57)42(28-36-15-9-6-10-16-36)55(49(54)60)30-38-18-12-20-40(26-38)48(59)53-44-24-32(2)22-34(4)51-44/h5-26,41-42,45-46,56-57H,27-30H2,1-4H3,(H,50,52,58)(H,51,53,59)/t41-,42-,45+,46+/m1/s1
InChIKey
LFGJUVNTHXGQFQ-KTKZDIBBSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-[(4,6-dimethylpyridin-2-yl)carbamoyl]phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(4,6-dimethylpyridin-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

802.3843 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.39158 302.1
[M+Na]+ 825.37352 301.6
[M-H]- 801.37702 314.6
[M+NH4]+ 820.41812 288.2
[M+K]+ 841.34746 300.9
[M+H-H2O]+ 785.38156 283.3
[M+HCOO]- 847.38250 307.5
[M+CH3COO]- 861.39815 299.6
[M+Na-2H]- 823.35897 292.9
[M]+ 802.38375 296.8
[M]- 802.38485 296.8
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.