CID 507601

(4s)-5-[(2s,4s)-2-[[(1s)-1-[2-(cyclohexen-1-yl)ethylcarbamoyl]-3,3-difluoro-propyl]carbamoyl]-4-phenyl-pyrrolidin-1-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C33H46F2N4O7
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C33H46F2N4O7/c1-21(2)20-46-33(45)38-25(13-14-29(40)41)32(44)39-19-24(23-11-7-4-8-12-23)17-27(39)31(43)37-26(18-28(34)35)30(42)36-16-15-22-9-5-3-6-10-22/h4,7-9,11-12,21,24-28H,3,5-6,10,13-20H2,1-2H3,(H,36,42)(H,37,43)(H,38,45)(H,40,41)/t24-,25+,26+,27+/m1/s1
InChIKey
LMDPQNKSRQJVOA-WKAQUBQDSA-N
Compound name
(4S)-5-[(2S,4S)-2-[[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-4-phenylpyrrolidin-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.33344 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.34072 250.8
[M+Na]+ 671.32266 242.6
[M-H]- 647.32616 251.6
[M+NH4]+ 666.36726 248.0
[M+K]+ 687.29660 242.5
[M+H-H2O]+ 631.33070 239.0
[M+HCOO]- 693.33164 256.9
[M+CH3COO]- 707.34729 274.1
[M+Na-2H]- 669.30811 237.0
[M]+ 648.33289 245.2
[M]- 648.33399 245.2
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.