CID 3009307

167826-31-5

Structural Information

Molecular Formula
C33H48N4O5
SMILES
CC(=O)NCCCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCCCCNC(=O)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C33H48N4O5/c1-25(38)34-19-11-5-13-21-36-29(23-27-15-7-3-8-16-27)31(40)32(41)30(24-28-17-9-4-10-18-28)37(33(36)42)22-14-6-12-20-35-26(2)39/h3-4,7-10,15-18,29-32,40-41H,5-6,11-14,19-24H2,1-2H3,(H,34,38)(H,35,39)/t29-,30-,31+,32+/m1/s1
InChIKey
CFFYNIWNUKREJO-ZRTHHSRSSA-N
Compound name
N-[5-[(4R,5S,6S,7R)-3-(5-acetamidopentyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.3625 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.36978 246.8
[M+Na]+ 603.35172 244.5
[M-H]- 579.35522 250.3
[M+NH4]+ 598.39632 245.2
[M+K]+ 619.32566 245.1
[M+H-H2O]+ 563.35976 234.0
[M+HCOO]- 625.36070 257.3
[M+CH3COO]- 639.37635 259.4
[M+Na-2H]- 601.33717 239.2
[M]+ 580.36195 244.3
[M]- 580.36305 244.3
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.