CID 16074389

Chembl214961

Structural Information

Molecular Formula
C30H43N3O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](CO[C@@H](C3=O)CCCN)CC4=CC=CC=C4)O
InChI
InChI=1S/C30H43N3O6S/c1-38-27-13-15-28(16-14-27)40(36,37)32(19-24-10-5-6-11-24)20-26(34)21-33-25(18-23-8-3-2-4-9-23)22-39-29(30(33)35)12-7-17-31/h2-4,8-9,13-16,24-26,29,34H,5-7,10-12,17-22,31H2,1H3/t25-,26+,29+/m0/s1
InChIKey
YNZTXXJJMMCOOY-IWVFXYMLSA-N
Compound name
N-[(2S)-3-[(2R,5S)-2-(3-aminopropyl)-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

573.28723 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.29451 235.9
[M+Na]+ 596.27645 233.9
[M-H]- 572.27995 244.7
[M+NH4]+ 591.32105 236.9
[M+K]+ 612.25039 231.2
[M+H-H2O]+ 556.28449 225.5
[M+HCOO]- 618.28543 243.6
[M+CH3COO]- 632.30108 256.6
[M+Na-2H]- 594.26190 230.7
[M]+ 573.28668 236.3
[M]- 573.28778 236.3
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.