CID 507662

3-[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]indol-1-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=CN(C3=CC=CC=C32)CCC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C38H49F2N5O7/c1-23(2)22-52-38(51)43-34(24(3)4)37(50)45-21-27(25-10-6-5-7-11-25)18-31(45)36(49)42-29(19-32(39)40)35(48)41-16-14-26-20-44(17-15-33(46)47)30-13-9-8-12-28(26)30/h5-13,20,23-24,27,29,31-32,34H,14-19,21-22H2,1-4H3,(H,41,48)(H,42,49)(H,43,51)(H,46,47)/t27-,29+,31+,34+/m1/s1
InChIKey
GMKVAQFGWUDTEC-DPLHQFIXSA-N
Compound name
3-[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]indol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.36 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.36728 267.5
[M+Na]+ 748.34922 261.2
[M-H]- 724.35272 270.4
[M+NH4]+ 743.39382 263.6
[M+K]+ 764.32316 261.5
[M+H-H2O]+ 708.35726 256.7
[M+HCOO]- 770.35820 274.3
[M+CH3COO]- 784.37385 289.6
[M+Na-2H]- 746.33467 253.6
[M]+ 725.35945 268.2
[M]- 725.36055 268.2
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.