CID 5326860

N~6~-methyl-6-oxo-l-lysine - 2-[(3-mercaptobutanoyl)oxy]-3-methylbutanoic acid

Structural Information

Molecular Formula
C15H26N2O7S
SMILES
C[C@H]([C@@H](C(=O)O[C@H](C(C)C)C(=O)O)NC(=O)CCC[C@@H](C(=O)O)N)S
InChI
InChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9+,11+,12-/m1/s1
InChIKey
SEWFXDOLNMAGTP-LLHIFLOGSA-N
Compound name
(2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.14606 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15334 186.1
[M+Na]+ 401.13528 184.7
[M+NH4]+ 396.17988 211.9
[M+K]+ 417.10922 207.8
[M-H]- 377.13878 210.4
[M+Na-2H]- 399.12073 180.0
[M]+ 378.14551 183.0
[M]- 378.14661 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

No patent data available for this compound.