CID 497840

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

Structural Information

Molecular Formula
C30H47F3N6O10
SMILES
CCC[C@@H](C(=O)C(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/C30H47F3N6O10/c1-6-9-17(24(44)30(31,32)33)35-27(47)19-10-8-11-39(19)29(49)22(14(3)4)37-28(48)23(15(5)7-2)38-26(46)18(13-21(42)43)36-25(45)16(34)12-20(40)41/h14-19,22-23H,6-13,34H2,1-5H3,(H,35,47)(H,36,45)(H,37,48)(H,38,46)(H,40,41)(H,42,43)/t15-,16-,17-,18-,19-,22-,23-/m0/s1
InChIKey
DKENGYGWFXEKGA-BOPJXXHASA-N
Compound name
(3S)-3-amino-4-[[(2S)-3-carboxy-1-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-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

708.33057 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.33785 252.0
[M+Na]+ 731.31979 249.8
[M-H]- 707.32329 256.3
[M+NH4]+ 726.36439 254.0
[M+K]+ 747.29373 245.6
[M+H-H2O]+ 691.32783 230.9
[M+HCOO]- 753.32877 255.0
[M+CH3COO]- 767.34442 289.9
[M+Na-2H]- 729.30524 282.8
[M]+ 708.33002 285.0
[M]- 708.33112 285.0
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.