CID 474825

Bb-pfa

Structural Information

Molecular Formula
C29H51O7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(C(=O)O)O)OCC1=CC=CC=C1
InChI
InChI=1S/C29H51O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-34-25-28(26-36-37(32,33)29(30)31)35-24-27-21-18-17-19-22-27/h17-19,21-22,28H,2-16,20,23-26H2,1H3,(H,30,31)(H,32,33)/t28-/m1/s1
InChIKey
JXBDCKPYQZYMTN-MUUNZHRXSA-N
Compound name
[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]formic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

542.3372 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.34448 217.8
[M+Na]+ 565.32642 222.3
[M-H]- 541.32992 208.2
[M+NH4]+ 560.37102 219.7
[M+K]+ 581.30036 217.1
[M+H-H2O]+ 525.33446 232.7
[M+HCOO]- 587.33540 230.0
[M+CH3COO]- 601.35105 246.7
[M+Na-2H]- 563.31187 202.7
[M]+ 542.33665 216.0
[M]- 542.33775 216.0
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

patents stripe