CID 118984439

Glucosaminylmuramyl-2-alanine-d-isoglutamine

Structural Information

Molecular Formula
C25H43N5O15
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)CO)O)NC(=O)C
InChI
InChI=1S/C25H43N5O15/c1-8(21(37)30-11(23(39)40)4-5-14(26)34)28-22(38)9(2)42-20-16(29-10(3)33)24(41)43-13(7-32)19(20)45-25-15(27)18(36)17(35)12(6-31)44-25/h8-9,11-13,15-20,24-25,31-32,35-36,41H,4-7,27H2,1-3H3,(H2,26,34)(H,28,38)(H,29,33)(H,30,37)(H,39,40)/t8-,9+,11+,12+,13+,15+,16+,17+,18+,19+,20+,24+,25-/m0/s1
InChIKey
MXMOFDISXOBSJM-BHACDBBJSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

49
References

226
Patents

653.2756 Da
Monoisotopic Mass

-8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.28288 240.2
[M+Na]+ 676.26482 242.9
[M+NH4]+ 671.30942 243.4
[M+K]+ 692.23876 241.0
[M-H]- 652.26832 236.3
[M+Na-2H]- 674.25027 263.2
[M]+ 653.27505 241.6
[M]- 653.27615 241.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe