CID 507651

2-[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]acetic acid

Structural Information

Molecular Formula
C35H46F2N4O8
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=CC(=CC=C2)OCC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C35H46F2N4O8/c1-21(2)19-49-35(47)40-31(22(3)4)34(46)41-18-25(24-10-6-5-7-11-24)16-28(41)33(45)39-27(17-29(36)37)32(44)38-14-13-23-9-8-12-26(15-23)48-20-30(42)43/h5-12,15,21-22,25,27-29,31H,13-14,16-20H2,1-4H3,(H,38,44)(H,39,45)(H,40,47)(H,42,43)/t25-,27+,28+,31+/m1/s1
InChIKey
JVYHZMUYJASSBQ-SRLHSOGQSA-N
Compound name
2-[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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.32837 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.33565 259.7
[M+Na]+ 711.31759 252.6
[M-H]- 687.32109 261.5
[M+NH4]+ 706.36219 255.4
[M+K]+ 727.29153 254.0
[M+H-H2O]+ 671.32563 247.8
[M+HCOO]- 733.32657 267.1
[M+CH3COO]- 747.34222 282.9
[M+Na-2H]- 709.30304 245.5
[M]+ 688.32782 258.6
[M]- 688.32892 258.6
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.