CID 134812390

Phoha-ps

Structural Information

Molecular Formula
C29H52NO12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC(/C=C/C=O)O
InChI
InChI=1S/C29H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,24-26,32H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/b16-15+/t24?,25-,26+/m1/s1
InChIKey
VIJFPBAJWYVKSQ-WQVBGXLGSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.3227 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.32998 248.1
[M+Na]+ 660.31192 251.1
[M-H]- 636.31542 250.2
[M+NH4]+ 655.35652 256.2
[M+K]+ 676.28586 248.7
[M+H-H2O]+ 620.31996 238.9
[M+HCOO]- 682.32090 242.7
[M+CH3COO]- 696.33655 261.5
[M+Na-2H]- 658.29737 230.9
[M]+ 637.32215 244.5
[M]- 637.32325 244.5
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

No patent data available for this compound.