CID 3009322

167826-38-2

Structural Information

Molecular Formula
C41H50N6O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCNC(=O)C3=CC=NC=C3)CCCCCNC(=O)C4=CC=NC=C4)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C41H50N6O5/c48-37-35(29-31-13-5-1-6-14-31)46(27-11-3-9-21-44-39(50)33-17-23-42-24-18-33)41(52)47(36(38(37)49)30-32-15-7-2-8-16-32)28-12-4-10-22-45-40(51)34-19-25-43-26-20-34/h1-2,5-8,13-20,23-26,35-38,48-49H,3-4,9-12,21-22,27-30H2,(H,44,50)(H,45,51)/t35-,36-,37+,38+/m1/s1
InChIKey
QUUQERMKKZCHEO-RNATXAOGSA-N
Compound name
N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-(pyridine-4-carbonylamino)pentyl]-1,3-diazepan-1-yl]pentyl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.3843 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.39158 274.3
[M+Na]+ 729.37352 270.8
[M-H]- 705.37702 280.4
[M+NH4]+ 724.41812 263.9
[M+K]+ 745.34746 269.3
[M+H-H2O]+ 689.38156 256.9
[M+HCOO]- 751.38250 281.4
[M+CH3COO]- 765.39815 277.5
[M+Na-2H]- 727.35897 268.7
[M]+ 706.38375 269.6
[M]- 706.38485 269.6
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.