CID 16731813

N-acetyl-alpha-d-muramate 1-phosphate

Structural Information

Molecular Formula
C11H20NO11P
SMILES
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)O)NC(=O)C
InChI
InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1
InChIKey
DTSXRQWOCZUNPL-YVNCZSHWSA-N
Compound name
(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phosphonooxyoxan-4-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

373.0774 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08468 175.3
[M+Na]+ 396.06662 177.2
[M-H]- 372.07012 171.1
[M+NH4]+ 391.11122 181.8
[M+K]+ 412.04056 180.1
[M+H-H2O]+ 356.07466 167.1
[M+HCOO]- 418.07560 190.4
[M+CH3COO]- 432.09125 210.2
[M+Na-2H]- 394.05207 172.4
[M]+ 373.07685 176.3
[M]- 373.07795 176.3
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