CID 134812388

Phodia-ps

Structural Information

Molecular Formula
C30H54NO13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C30H54NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(35)41-21-25(22-42-45(39,40)43-23-26(31)30(37)38)44-29(36)18-15-16-24(32)19-20-27(33)34/h19-20,24-26,32H,2-18,21-23,31H2,1H3,(H,33,34)(H,37,38)(H,39,40)/b20-19+/t24?,25-,26+/m1/s1
InChIKey
PBKDABDYVMIXNI-KIXKYUBSSA-N
Compound name
(E)-8-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-hydroxy-8-oxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.33325 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.34053 253.7
[M+Na]+ 690.32247 255.3
[M-H]- 666.32597 256.7
[M+NH4]+ 685.36707 261.6
[M+K]+ 706.29641 253.9
[M+H-H2O]+ 650.33051 243.8
[M+HCOO]- 712.33145 243.6
[M+CH3COO]- 726.34710 265.1
[M+Na-2H]- 688.30792 235.6
[M]+ 667.33270 250.1
[M]- 667.33380 250.1
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.