CID 507635

4-[2-[[(2s)-4,4-difluoro-2-[[(2s,4r)-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-(3-methoxyphenyl)sulfinyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C35H44F4N4O9S
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=C(C=C2F)C(=O)O)F)S(=O)C3=CC=CC(=C3)OC
InChI
InChI=1S/C35H44F4N4O9S/c1-18(2)17-52-35(49)42-30(19(3)4)33(46)43-16-23(53(50)22-8-6-7-21(13-22)51-5)14-28(43)32(45)41-27(15-29(38)39)31(44)40-10-9-24-25(36)11-20(34(47)48)12-26(24)37/h6-8,11-13,18-19,23,27-30H,9-10,14-17H2,1-5H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t23-,27+,28+,30+,53?/m1/s1
InChIKey
SAZKRSBFJTVTBD-NSQBLSCGSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4R)-4-(3-methoxyphenyl)sulfinyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.2765 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.28378 270.4
[M+Na]+ 795.26572 275.9
[M-H]- 771.26922 275.8
[M+NH4]+ 790.31032 278.5
[M+K]+ 811.23966 265.4
[M+H-H2O]+ 755.27376 258.0
[M+HCOO]- 817.27470 256.2
[M+CH3COO]- 831.29035 296.7
[M+Na-2H]- 793.25117 297.3
[M]+ 772.27595 310.5
[M]- 772.27705 310.5
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.