CID 507660

2-[4-chloro-3-[2-[[(2s)-4,4-difluoro-2-[[(2s,4s)-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phenoxy]-2-(3-chlorophenyl)acetic acid

Structural Information

Molecular Formula
C41H48Cl2F2N4O8
SMILES
CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=CC(=C2)OC(C3=CC(=CC=C3)Cl)C(=O)O)Cl)C4=CC=CC=C4
InChI
InChI=1S/C41H48Cl2F2N4O8/c1-23(2)22-56-41(55)48-35(24(3)4)39(52)49-21-28(25-9-6-5-7-10-25)19-33(49)38(51)47-32(20-34(44)45)37(50)46-16-15-26-18-30(13-14-31(26)43)57-36(40(53)54)27-11-8-12-29(42)17-27/h5-14,17-18,23-24,28,32-36H,15-16,19-22H2,1-4H3,(H,46,50)(H,47,51)(H,48,55)(H,53,54)/t28-,32+,33+,35+,36?/m1/s1
InChIKey
QHWVMWXLAHGKEA-JQRVHSSUSA-N
Compound name
2-[4-chloro-3-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phenoxy]-2-(3-chlorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

832.28174 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.28902 276.5
[M+Na]+ 855.27096 270.7
[M-H]- 831.27446 281.8
[M+NH4]+ 850.31556 268.9
[M+K]+ 871.24490 270.7
[M+H-H2O]+ 815.27900 266.8
[M+HCOO]- 877.27994 274.5
[M+CH3COO]- 891.29559 303.2
[M+Na-2H]- 853.25641 281.1
[M]+ 832.28119 281.4
[M]- 832.28229 281.4
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.