CID 3011837

(4s)-4-[[(2s)-2-[[(2s)-5-hydroxy-2-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[(1s)-4-hydroxy-4-oxo-1-[[(1s)-3,3,3-trifluoro-1-formyl-propyl]carbamoyl]butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C32H45F3N6O17S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(F)(F)F)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C32H45F3N6O17S/c1-59-11-10-19(41-29(56)18(4-8-24(48)49)40-31(58)20(12-26(52)53)37-21(43)5-9-25(50)51)30(57)39-17(3-7-23(46)47)28(55)38-16(2-6-22(44)45)27(54)36-15(14-42)13-32(33,34)35/h14-20H,2-13H2,1H3,(H,36,54)(H,37,43)(H,38,55)(H,39,57)(H,40,58)(H,41,56)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKey
UBERRXKFCHBDCG-RABCQHRBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-[[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.2514 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.25868 261.8
[M+Na]+ 897.24062 255.9
[M-H]- 873.24412 267.8
[M+NH4]+ 892.28522 262.9
[M+K]+ 913.21456 251.1
[M+H-H2O]+ 857.24866 241.7
[M+HCOO]- 919.24960 263.6
[M+CH3COO]- 933.26525 308.6
[M+Na-2H]- 895.22607 299.6
[M]+ 874.25085 289.9
[M]- 874.25195 289.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.