CID 507661

3-[2-[2-[[(2s)-4,4-difluoro-2-[[(2s,4s)-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-1h-indol-3-yl]propanoic acid

Structural Information

Molecular Formula
C38H49F2N5O7
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(C3=CC=CC=C3N2)CCC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C38H49F2N5O7/c1-22(2)21-52-38(51)44-34(23(3)4)37(50)45-20-25(24-10-6-5-7-11-24)18-31(45)36(49)43-30(19-32(39)40)35(48)41-17-16-29-27(14-15-33(46)47)26-12-8-9-13-28(26)42-29/h5-13,22-23,25,30-32,34,42H,14-21H2,1-4H3,(H,41,48)(H,43,49)(H,44,51)(H,46,47)/t25-,30+,31+,34+/m1/s1
InChIKey
MJFRMMRLMYCRFV-ABPGDMOISA-N
Compound name
3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-1H-indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.36 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.36728 266.5
[M+Na]+ 748.34922 259.7
[M-H]- 724.35272 268.2
[M+NH4]+ 743.39382 262.0
[M+K]+ 764.32316 259.6
[M+H-H2O]+ 708.35726 256.0
[M+HCOO]- 770.35820 271.9
[M+CH3COO]- 784.37385 287.9
[M+Na-2H]- 746.33467 279.6
[M]+ 725.35945 265.5
[M]- 725.36055 265.5
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.