CID 451714

Muramyl dipeptide

Structural Information

Molecular Formula
C19H32N4O11
SMILES
C[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
InChI
InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1
InChIKey
BSOQXXWZTUDTEL-ZUYCGGNHSA-N
Compound name
(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2423
References

39401
Patents

492.20676 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.21404 217.0
[M+Na]+ 515.19598 215.1
[M-H]- 491.19948 215.5
[M+NH4]+ 510.24058 212.5
[M+K]+ 531.16992 213.6
[M+H-H2O]+ 475.20402 202.0
[M+HCOO]- 537.20496 202.8
[M+CH3COO]- 551.22061 248.7
[M+Na-2H]- 513.18143 248.1
[M]+ 492.20621 236.1
[M]- 492.20731 236.1
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.