CID 500587

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s)-2-[n-(3,3,4,4,4-pentafluoro-2-oxo-1-propylbutyl)carbamoyl]pyrrolidinyl}-1-(methylethyl)-2-oxoethyl)carbamoyl]-2-methylbutyl}carbamoyl)-4-[(2s)-2-(acetylamino)-3-carboxypropanoylamino]butanoic acid

Structural Information

Molecular Formula
C34H51F5N6O11
SMILES
CCCC(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](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C34H51F5N6O11/c1-7-10-19(27(51)33(35,36)34(37,38)39)41-30(54)22-11-9-14-45(22)32(56)25(16(3)4)43-31(55)26(17(5)8-2)44-28(52)20(12-13-23(47)48)42-29(53)21(15-24(49)50)40-18(6)46/h16-17,19-22,25-26H,7-15H2,1-6H3,(H,40,46)(H,41,54)(H,42,53)(H,43,55)(H,44,52)(H,47,48)(H,49,50)/t17-,19?,20+,21-,22-,25-,26-/m0/s1
InChIKey
KIQQVFMOLSQLQL-QRFRIBBJSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1,2,2-pentafluoro-3-oxoheptan-4-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.3536 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.36088 263.8
[M+Na]+ 837.34282 261.4
[M-H]- 813.34632 269.5
[M+NH4]+ 832.38742 265.9
[M+K]+ 853.31676 255.2
[M+H-H2O]+ 797.35086 242.1
[M+HCOO]- 859.35180 266.6
[M+CH3COO]- 873.36745 305.0
[M+Na-2H]- 835.32827 295.6
[M]+ 814.35305 296.5
[M]- 814.35415 296.5
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.