CID 507677

(4s)-n-[(1s)-1-[2-[2,6-difluoro-4-(2h-tetrazol-5-yl)phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]-1-[(2s)-2-hydroxy-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C29H33F4N7O4
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C3=NNN=N3)F)C4=CC=CC=C4)O
InChI
InChI=1S/C29H33F4N7O4/c1-15(2)25(41)29(44)40-14-18(16-6-4-3-5-7-16)12-23(40)28(43)35-22(13-24(32)33)27(42)34-9-8-19-20(30)10-17(11-21(19)31)26-36-38-39-37-26/h3-7,10-11,15,18,22-25,41H,8-9,12-14H2,1-2H3,(H,34,42)(H,35,43)(H,36,37,38,39)/t18-,22+,23?,25+/m1/s1
InChIKey
VUMYCVLUMPJGGR-URVYHALTSA-N
Compound name
(4S)-N-[(2S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.253 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.26028 233.9
[M+Na]+ 642.24222 233.6
[M-H]- 618.24572 234.0
[M+NH4]+ 637.28682 229.8
[M+K]+ 658.21616 228.6
[M+H-H2O]+ 602.25026 219.8
[M+HCOO]- 664.25120 238.0
[M+CH3COO]- 678.26685 263.8
[M+Na-2H]- 640.22767 222.1
[M]+ 619.25245 227.6
[M]- 619.25355 227.6
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.