CID 480348

((3s)-oxolan-3-yloxy)-n-((1s,2r)-3-{(2,2-dimethyl-6-oxoheptyl)[(4-methoxyphenyl)sulfonyl]amino}- 2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C31H44N2O8S
SMILES
CC(=O)CCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C31H44N2O8S/c1-23(34)9-8-17-31(2,3)22-33(42(37,38)27-14-12-25(39-4)13-15-27)20-29(35)28(19-24-10-6-5-7-11-24)32-30(36)41-26-16-18-40-21-26/h5-7,10-15,26,28-29,35H,8-9,16-22H2,1-4H3,(H,32,36)/t26-,28-,29+/m0/s1
InChIKey
XEQLBKVYWAKKDX-PIZZNKLWSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(2,2-dimethyl-6-oxoheptyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.28186 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.28914 243.4
[M+Na]+ 627.27108 239.0
[M-H]- 603.27458 250.7
[M+NH4]+ 622.31568 244.2
[M+K]+ 643.24502 240.1
[M+H-H2O]+ 587.27912 234.4
[M+HCOO]- 649.28006 251.7
[M+CH3COO]- 663.29571 260.9
[M+Na-2H]- 625.25653 240.6
[M]+ 604.28131 249.7
[M]- 604.28241 249.7
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.