CID 3009321

192575-93-2

Structural Information

Molecular Formula
C43H54N6O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCNC(=O)CC3=CN=CC=C3)CCCCCNC(=O)CC4=CN=CC=C4)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C43H54N6O5/c50-39(29-35-19-13-21-44-31-35)46-23-9-3-11-25-48-37(27-33-15-5-1-6-16-33)41(52)42(53)38(28-34-17-7-2-8-18-34)49(43(48)54)26-12-4-10-24-47-40(51)30-36-20-14-22-45-32-36/h1-2,5-8,13-22,31-32,37-38,41-42,52-53H,3-4,9-12,23-30H2,(H,46,50)(H,47,51)/t37-,38-,41+,42+/m1/s1
InChIKey
CHKJHBSKSVTXCY-VNXDFUDDSA-N
Compound name
N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[5-[(2-pyridin-3-ylacetyl)amino]pentyl]-1,3-diazepan-1-yl]pentyl]-2-pyridin-3-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.4156 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.42288 280.8
[M+Na]+ 757.40482 276.5
[M-H]- 733.40832 286.6
[M+NH4]+ 752.44942 269.4
[M+K]+ 773.37876 274.8
[M+H-H2O]+ 717.41286 263.1
[M+HCOO]- 779.41380 287.3
[M+CH3COO]- 793.42945 282.4
[M+Na-2H]- 755.39027 274.4
[M]+ 734.41505 276.7
[M]- 734.41615 276.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.