CID 507673

2-[2-[3-[(4s)-2-[[(1s)-1-[2-(4-tert-butoxycarbonyl-2,6-difluoro-phenyl)ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]-4-phenyl-pyrrolidin-1-yl]-2,3-dioxo-propyl]phenyl]acetic acid

Structural Information

Molecular Formula
C39H41F4N3O8
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C(=C1)F)CCNC(=O)[C@H](CC(F)F)NC(=O)C2C[C@H](CN2C(=O)C(=O)CC3=CC=CC=C3CC(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C39H41F4N3O8/c1-39(2,3)54-38(53)25-15-28(40)27(29(41)16-25)13-14-44-35(50)30(20-33(42)43)45-36(51)31-17-26(22-9-5-4-6-10-22)21-46(31)37(52)32(47)18-23-11-7-8-12-24(23)19-34(48)49/h4-12,15-16,26,30-31,33H,13-14,17-21H2,1-3H3,(H,44,50)(H,45,51)(H,48,49)/t26-,30+,31?/m1/s1
InChIKey
GWNVVANPSZSQKC-LJINOMNQSA-N
Compound name
2-[2-[3-[(4S)-2-[[(2S)-1-[2-[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-2,3-dioxopropyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.28296 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.29024 270.1
[M+Na]+ 778.27218 266.6
[M-H]- 754.27568 273.3
[M+NH4]+ 773.31678 263.5
[M+K]+ 794.24612 265.3
[M+H-H2O]+ 738.28022 256.5
[M+HCOO]- 800.28116 274.4
[M+CH3COO]- 814.29681 291.8
[M+Na-2H]- 776.25763 256.5
[M]+ 755.28241 267.6
[M]- 755.28351 267.6
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.