CID 3011838

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

Structural Information

Molecular Formula
C32H47F3N6O15S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(F)(F)F)C=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C32H47F3N6O15S/c1-15(2)26(31(56)40-17(4-7-22(44)45)27(52)36-16(14-42)13-32(33,34)35)41-29(54)19(10-11-57-3)39-28(53)18(5-8-23(46)47)38-30(55)20(12-25(50)51)37-21(43)6-9-24(48)49/h14-20,26H,4-13H2,1-3H3,(H,36,52)(H,37,43)(H,38,55)(H,39,53)(H,40,56)(H,41,54)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t16-,17-,18-,19-,20-,26-/m0/s1
InChIKey
CIWCNMXEZWXIHB-OSIIWUQSSA-N
Compound name
(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-oxo-1-[[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

844.2772 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.28448 261.2
[M+Na]+ 867.26642 256.6
[M-H]- 843.26992 267.4
[M+NH4]+ 862.31102 262.9
[M+K]+ 883.24036 250.8
[M+H-H2O]+ 827.27446 241.3
[M+HCOO]- 889.27540 263.7
[M+CH3COO]- 903.29105 306.5
[M+Na-2H]- 865.25187 299.5
[M]+ 844.27665 293.7
[M]- 844.27775 293.7
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.