CID 3011855

(4s,6s)-8,8,8-trifluoro-6-formyl-4-[[(2s)-5-hydroxy-2-[[(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-oxo-pentanoyl]amino]-5-oxo-octanoic acid

Structural Information

Molecular Formula
C32H44F3N5O17S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[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/C32H44F3N5O17S/c1-58-11-10-19(40-29(55)18(4-8-24(47)48)39-31(57)20(12-26(51)52)36-21(42)5-9-25(49)50)30(56)38-17(3-7-23(45)46)28(54)37-16(2-6-22(43)44)27(53)15(14-41)13-32(33,34)35/h14-20H,2-13H2,1H3,(H,36,42)(H,37,54)(H,38,56)(H,39,57)(H,40,55)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKey
STMVBIGYEXLQGE-RABCQHRBSA-N
Compound name
(4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-8,8,8-trifluoro-6-formyl-5-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

859.2405 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.24778 256.4
[M+Na]+ 882.22972 251.3
[M-H]- 858.23322 262.8
[M+NH4]+ 877.27432 257.8
[M+K]+ 898.20366 245.2
[M+H-H2O]+ 842.23776 236.7
[M+HCOO]- 904.23870 258.8
[M+CH3COO]- 918.25435 304.0
[M+Na-2H]- 880.21517 293.2
[M]+ 859.23995 285.3
[M]- 859.24105 285.3
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.