CID 133279

79806-85-2

Structural Information

Molecular Formula
C27H53O8P
SMILES
C(CCCCCCC(=O)O)CCCCCC(CCCCCCCCCCCC(=O)O)COP(=O)(O)O
InChI
InChI=1S/C27H53O8P/c28-26(29)22-18-14-10-6-2-1-4-8-12-16-20-25(24-35-36(32,33)34)21-17-13-9-5-3-7-11-15-19-23-27(30)31/h25H,1-24H2,(H,28,29)(H,30,31)(H2,32,33,34)
InChIKey
WRGYPFCRNCXHJO-UHFFFAOYSA-N
Compound name
13-(phosphonooxymethyl)hexacosanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

536.3478 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.35508 229.5
[M+Na]+ 559.33702 229.8
[M-H]- 535.34052 221.1
[M+NH4]+ 554.38162 228.8
[M+K]+ 575.31096 228.2
[M+H-H2O]+ 519.34506 218.6
[M+HCOO]- 581.34600 231.1
[M+CH3COO]- 595.36165 242.5
[M+Na-2H]- 557.32247 211.5
[M]+ 536.34725 225.0
[M]- 536.34835 225.0
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

No patent data available for this compound.