CID 16074386

Chembl384748

Structural Information

Molecular Formula
C29H39N5O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](CO[C@@H](C3=O)CCN=[N+]=[N-])CC4=CC=CC=C4)O
InChI
InChI=1S/C29H39N5O6S/c1-39-26-11-13-27(14-12-26)41(37,38)33(18-23-9-5-6-10-23)19-25(35)20-34-24(17-22-7-3-2-4-8-22)21-40-28(29(34)36)15-16-31-32-30/h2-4,7-8,11-14,23-25,28,35H,5-6,9-10,15-21H2,1H3/t24-,25+,28+/m0/s1
InChIKey
UDYOJVCTBJONLW-BXTSTYNKSA-N
Compound name
N-[(2S)-3-[(2R,5S)-2-(2-azidoethyl)-5-benzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.2621 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.26938 237.8
[M+Na]+ 608.25132 234.2
[M-H]- 584.25482 249.3
[M+NH4]+ 603.29592 238.2
[M+K]+ 624.22526 226.9
[M+H-H2O]+ 568.25936 230.1
[M+HCOO]- 630.26030 251.5
[M+CH3COO]- 644.27595 257.9
[M+Na-2H]- 606.23677 239.3
[M]+ 585.26155 235.8
[M]- 585.26265 235.8
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.