CID 16074384

Chembl384586

Structural Information

Molecular Formula
C29H40N2O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](CO[C@@H](C3=O)CCO)CC4=CC=CC=C4)O
InChI
InChI=1S/C29H40N2O7S/c1-37-26-11-13-27(14-12-26)39(35,36)30(18-23-9-5-6-10-23)19-25(33)20-31-24(17-22-7-3-2-4-8-22)21-38-28(15-16-32)29(31)34/h2-4,7-8,11-14,23-25,28,32-33H,5-6,9-10,15-21H2,1H3/t24-,25+,28+/m0/s1
InChIKey
BLSNPKDSVTUIHC-BXTSTYNKSA-N
Compound name
N-[(2S)-3-[(2R,5S)-5-benzyl-2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2556 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.26288 231.1
[M+Na]+ 583.24482 229.7
[M-H]- 559.24832 239.5
[M+NH4]+ 578.28942 232.5
[M+K]+ 599.21876 227.5
[M+H-H2O]+ 543.25286 221.4
[M+HCOO]- 605.25380 237.6
[M+CH3COO]- 619.26945 249.0
[M+Na-2H]- 581.23027 226.3
[M]+ 560.25505 232.5
[M]- 560.25615 232.5
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.