CID 481192

[(3s)-tetrahydrofuran-3-yl] n-[(2s)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-n-[2-(4-hydroxyphenyl)ethyl]carbamate

Structural Information

Molecular Formula
C29H40N2O8S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=C(C=C3)O)C(=O)O[C@H]4CCOC4)O
InChI
InChI=1S/C29H40N2O8S/c1-37-26-10-12-28(13-11-26)40(35,36)31(18-23-4-2-3-5-23)20-25(33)19-30(29(34)39-27-15-17-38-21-27)16-14-22-6-8-24(32)9-7-22/h6-13,23,25,27,32-33H,2-5,14-21H2,1H3/t25-,27-/m0/s1
InChIKey
VJZUYCDBTIKOJF-BDYUSTAISA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-[2-(4-hydroxyphenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.25055 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.25783 233.4
[M+Na]+ 599.23977 229.8
[M-H]- 575.24327 244.6
[M+NH4]+ 594.28437 237.2
[M+K]+ 615.21371 231.1
[M+H-H2O]+ 559.24781 225.6
[M+HCOO]- 621.24875 244.2
[M+CH3COO]- 635.26440 252.9
[M+Na-2H]- 597.22522 228.6
[M]+ 576.25000 237.2
[M]- 576.25110 237.2
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.