CID 481250

[(3s)-tetrahydrofuran-3-yl] n-[(1r)-1-benzyl-3,3-difluoro-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]-2-oxo-butyl]carbamate

Structural Information

Molecular Formula
C27H34F2N2O7S
SMILES
CC(C)CN(CC(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)(F)F)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H34F2N2O7S/c1-19(2)16-31(39(34,35)23-11-9-21(36-3)10-12-23)18-27(28,29)25(32)24(15-20-7-5-4-6-8-20)30-26(33)38-22-13-14-37-17-22/h4-12,19,22,24H,13-18H2,1-3H3,(H,30,33)/t22-,24+/m0/s1
InChIKey
ACKZWRKKQHNTGG-LADGPHEKSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2R)-4,4-difluoro-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2055 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.21278 231.0
[M+Na]+ 591.19472 229.5
[M-H]- 567.19822 237.8
[M+NH4]+ 586.23932 234.1
[M+K]+ 607.16866 230.0
[M+H-H2O]+ 551.20276 220.6
[M+HCOO]- 613.20370 239.9
[M+CH3COO]- 627.21935 254.6
[M+Na-2H]- 589.18017 228.4
[M]+ 568.20495 234.5
[M]- 568.20605 234.5
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.