CID 52926276

Chembl3577147

Structural Information

Molecular Formula
C18H36NO9P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C18H36NO9P/c1-2-3-4-5-6-7-8-9-10-11-17(21)26-12-15(20)13-27-29(24,25)28-14-16(19)18(22)23/h15-16,20H,2-14,19H2,1H3,(H,22,23)(H,24,25)/t15-,16+/m1/s1
InChIKey
OBMNLLRGDUINGE-CVEARBPZSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

441.21277 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.22005 204.0
[M+Na]+ 464.20199 207.9
[M-H]- 440.20549 203.4
[M+NH4]+ 459.24659 206.3
[M+K]+ 480.17593 201.6
[M+H-H2O]+ 424.21003 194.7
[M+HCOO]- 486.21097 206.0
[M+CH3COO]- 500.22662 226.2
[M+Na-2H]- 462.18744 190.5
[M]+ 441.21222 198.2
[M]- 441.21332 198.2
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