CID 6323481

Schembl22762

Structural Information

Molecular Formula
C13H24NO10P
SMILES
CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1
InChIKey
UNJJBGNPUUVVFQ-ZJUUUORDSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5625
References

81751
Patents

385.11377 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12105 188.5
[M+Na]+ 408.10299 194.9
[M-H]- 384.10649 193.2
[M+NH4]+ 403.14759 195.9
[M+K]+ 424.07693 186.5
[M+H-H2O]+ 368.11103 181.8
[M+HCOO]- 430.11197 192.8
[M+CH3COO]- 444.12762 215.6
[M+Na-2H]- 406.08844 178.7
[M]+ 385.11322 184.6
[M]- 385.11432 184.6
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