CID 52926277

Chembl3577146

Structural Information

Molecular Formula
C20H40NO9P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C20H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)28-14-17(22)15-29-31(26,27)30-16-18(21)20(24)25/h17-18,22H,2-16,21H2,1H3,(H,24,25)(H,26,27)/t17-,18+/m1/s1
InChIKey
ZJMQYSXCPARLHG-MSOLQXFVSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

469.24408 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.25136 211.3
[M+Na]+ 492.23330 214.8
[M-H]- 468.23680 209.9
[M+NH4]+ 487.27790 213.4
[M+K]+ 508.20724 209.2
[M+H-H2O]+ 452.24134 201.6
[M+HCOO]- 514.24228 212.4
[M+CH3COO]- 528.25793 232.0
[M+Na-2H]- 490.21875 196.8
[M]+ 469.24353 205.4
[M]- 469.24463 205.4
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