CID 121596037

Threonyl muramyl dipeptide

Structural Information

Molecular Formula
C20H34N4O12
SMILES
C[C@H]([C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@H]([C@H]1O)CO)O)NC(=O)C)O
InChI
InChI=1S/C20H34N4O12/c1-7(26)13(19(33)23-10(17(21)31)4-5-12(28)29)24-18(32)8(2)35-16-14(22-9(3)27)20(34)36-11(6-25)15(16)30/h7-8,10-11,13-16,20,25-26,30,34H,4-6H2,1-3H3,(H2,21,31)(H,22,27)(H,23,33)(H,24,32)(H,28,29)/t7-,8-,10-,11+,13+,14-,15-,16-,20-/m1/s1
InChIKey
JJSYIUAIQSRVQR-FMRMNBRWSA-N
Compound name
(4R)-4-[[(2S,3R)-2-[[(2R)-2-[(2R,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.21735 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.22463 218.6
[M+Na]+ 545.20657 221.7
[M+NH4]+ 540.25117 227.1
[M+K]+ 561.18051 218.0
[M-H]- 521.21007 214.2
[M+Na-2H]- 543.19202 239.2
[M]+ 522.21680 219.4
[M]- 522.21790 219.4
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.