CID 16074390

Chembl384749

Structural Information

Molecular Formula
C30H41N3O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](CO[C@@H](C3=O)CCC(=O)N)CC4=CC=CC=C4)O
InChI
InChI=1S/C30H41N3O7S/c1-39-26-11-13-27(14-12-26)41(37,38)32(18-23-9-5-6-10-23)19-25(34)20-33-24(17-22-7-3-2-4-8-22)21-40-28(30(33)36)15-16-29(31)35/h2-4,7-8,11-14,23-25,28,34H,5-6,9-10,15-21H2,1H3,(H2,31,35)/t24-,25+,28+/m0/s1
InChIKey
JHFLECJGWVTYJX-BXTSTYNKSA-N
Compound name
3-[(2R,5S)-5-benzyl-4-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-3-oxomorpholin-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.26654 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.27382 237.0
[M+Na]+ 610.25576 234.4
[M-H]- 586.25926 245.9
[M+NH4]+ 605.30036 237.0
[M+K]+ 626.22970 232.8
[M+H-H2O]+ 570.26380 226.9
[M+HCOO]- 632.26474 244.0
[M+CH3COO]- 646.28039 259.2
[M+Na-2H]- 608.24121 231.5
[M]+ 587.26599 237.6
[M]- 587.26709 237.6
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.