CID 481223

N-[(2s)-3-((cyclopentylmethyl){[(4-hydroxy-1,1-dioxothiolan-3-yl)methyl]sulfonyl}amino)-2-hydroxypropyl]phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C29H40N2O7S2
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)CC4CS(=O)(=O)CC4O
InChI
InChI=1S/C29H40N2O7S2/c32-27(18-30(16-15-23-9-3-1-4-10-23)29(34)25-13-5-2-6-14-25)19-31(17-24-11-7-8-12-24)40(37,38)21-26-20-39(35,36)22-28(26)33/h1-6,9-10,13-14,24,26-28,32-33H,7-8,11-12,15-22H2/t26?,27-,28?/m0/s1
InChIKey
NLGGYSYLGIFGFZ-XLQDAESGSA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl-[(4-hydroxy-1,1-dioxothiolan-3-yl)methylsulfonyl]amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2277 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.23498 238.0
[M+Na]+ 615.21692 235.9
[M-H]- 591.22042 247.4
[M+NH4]+ 610.26152 244.7
[M+K]+ 631.19086 233.6
[M+H-H2O]+ 575.22496 231.7
[M+HCOO]- 637.22590 244.4
[M+CH3COO]- 651.24155 252.3
[M+Na-2H]- 613.20237 234.8
[M]+ 592.22715 240.5
[M]- 592.22825 240.5
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.