CID 42607473

Ps(13:0/0:0)

Structural Information

Molecular Formula
C19H38NO9P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C19H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)27-13-16(21)14-28-30(25,26)29-15-17(20)19(23)24/h16-17,21H,2-15,20H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m1/s1
InChIKey
JHFVXCSIKSVHNN-SJORKVTESA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

455.22842 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.23570 207.7
[M+Na]+ 478.21764 211.4
[M-H]- 454.22114 206.7
[M+NH4]+ 473.26224 209.9
[M+K]+ 494.19158 205.4
[M+H-H2O]+ 438.22568 198.2
[M+HCOO]- 500.22662 209.2
[M+CH3COO]- 514.24227 229.1
[M+Na-2H]- 476.20309 193.6
[M]+ 455.22787 201.8
[M]- 455.22897 201.8
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