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
2
Annotation Hits

0
References

531
Patents

522.21735 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.224626 220.9
[M+Na]+ 545.206568 218.2
[M-H]- 521.210074 220.0
[M+NH4]+ 540.251173 221.6
[M+K]+ 561.180508 217.1
[M+H-H2O]+ 505.214610 205.5
[M+HCOO]- 567.215551 223.5
[M+CH3COO]- 581.231201 253.6
[M+Na-2H]- 543.192016 252.7
[M]+ 522.21680142 240.4
[M]- 522.21789858 240.4
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

patents stripe