CID 481252

[(3s)-tetrahydrofuran-3-yl] n-[(1r)-1-benzyl-3,3-difluoro-4-[(4-methoxyphenyl)sulfonylamino]-6-methyl-2-oxo-heptyl]carbamate

Structural Information

Molecular Formula
C27H34F2N2O7S
SMILES
CC(C)CC(C(C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)(F)F)NS(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H34F2N2O7S/c1-18(2)15-24(31-39(34,35)22-11-9-20(36-3)10-12-22)27(28,29)25(32)23(16-19-7-5-4-6-8-19)30-26(33)38-21-13-14-37-17-21/h4-12,18,21,23-24,31H,13-17H2,1-3H3,(H,30,33)/t21-,23+,24?/m0/s1
InChIKey
XCHIPSHDZYVPQK-AZIDCLHTSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2R)-4,4-difluoro-5-[(4-methoxyphenyl)sulfonylamino]-7-methyl-3-oxo-1-phenyloctan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2055 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.21278 230.0
[M+Na]+ 591.19472 228.0
[M-H]- 567.19822 235.4
[M+NH4]+ 586.23932 232.4
[M+K]+ 607.16866 227.9
[M+H-H2O]+ 551.20276 219.9
[M+HCOO]- 613.20370 237.4
[M+CH3COO]- 627.21935 252.6
[M+Na-2H]- 589.18017 227.2
[M]+ 568.20495 231.7
[M]- 568.20605 231.7
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.