CID 15170591

123599-82-6

Structural Information

Molecular Formula
C19H29O6P
SMILES
CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)O
InChI
InChI=1S/C19H29O6P/c1-4-18(22)24-19(15(2)3)25-26(23,14-17(20)21)13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,15,19H,4,8-9,12-14H2,1-3H3,(H,20,21)
InChIKey
BGHVPSAAFKIBID-UHFFFAOYSA-N
Compound name
2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

384.17017 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.17745 195.4
[M+Na]+ 407.15939 197.2
[M-H]- 383.16289 194.9
[M+NH4]+ 402.20399 206.2
[M+K]+ 423.13333 196.3
[M+H-H2O]+ 367.16743 185.8
[M+HCOO]- 429.16837 216.5
[M+CH3COO]- 443.18402 218.3
[M+Na-2H]- 405.14484 190.8
[M]+ 384.16962 201.8
[M]- 384.17072 201.8
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