CID 480317

(3s)-tetrahydro-3-furanyl-n-((1s,2r)-1-benzyl-3-(4-cyano-2,2-diethylbutyl) [(4-methoxyphenyl) sulfonyl] amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C31H43N3O7S
SMILES
CCC(CC)(CCC#N)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/C31H43N3O7S/c1-4-31(5-2,17-9-18-32)23-34(42(37,38)27-14-12-25(39-3)13-15-27)21-29(35)28(20-24-10-7-6-8-11-24)33-30(36)41-26-16-19-40-22-26/h6-8,10-15,26,28-29,35H,4-5,9,16-17,19-23H2,1-3H3,(H,33,36)/t26-,28-,29+/m0/s1
InChIKey
XKPLALXNOIWQIQ-PIZZNKLWSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

601.28217 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.28945 253.3
[M+Na]+ 624.27139 252.8
[M-H]- 600.27489 258.8
[M+NH4]+ 619.31599 254.1
[M+K]+ 640.24533 251.0
[M+H-H2O]+ 584.27943 237.4
[M+HCOO]- 646.28037 259.3
[M+CH3COO]- 660.29602 263.6
[M+Na-2H]- 622.25684 249.6
[M]+ 601.28162 253.0
[M]- 601.28272 253.0
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

patents stripe