CID 497841

(3s)-3-amino-4-[[(1s)-3-hydroxy-1-[[(1s,2s)-2-methyl-1-[[(1s)-2-methyl-1-[(2s)-2-[[(1r)-3,3,4,4,4-pentafluoro-2-oxo-1-propyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]butyl]carbamoyl]-3-oxo-propyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C31H47F5N6O10
SMILES
CCC[C@H](C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C31H47F5N6O10/c1-6-9-17(24(47)30(32,33)31(34,35)36)38-27(50)19-10-8-11-42(19)29(52)22(14(3)4)40-28(51)23(15(5)7-2)41-26(49)18(13-21(45)46)39-25(48)16(37)12-20(43)44/h14-19,22-23H,6-13,37H2,1-5H3,(H,38,50)(H,39,48)(H,40,51)(H,41,49)(H,43,44)(H,45,46)/t15-,16-,17+,18-,19-,22-,23-/m0/s1
InChIKey
CDAPKYDDYUXZTI-ZTAGQOBPSA-N
Compound name
(3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(4R)-1,1,1,2,2-pentafluoro-3-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.3274 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.33468 256.6
[M+Na]+ 781.31662 255.0
[M-H]- 757.32012 261.5
[M+NH4]+ 776.36122 258.8
[M+K]+ 797.29056 249.6
[M+H-H2O]+ 741.32466 235.3
[M+HCOO]- 803.32560 259.7
[M+CH3COO]- 817.34125 296.3
[M+Na-2H]- 779.30207 287.6
[M]+ 758.32685 289.2
[M]- 758.32795 289.2
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.