PubChemLite - Phoda-pa (C31H57O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(/C=C/C=O)O

InChI

InChI=1S/C31H57O10P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(34)39-26-29(27-40-42(36,37)38)41-31(35)24-19-16-13-14-17-21-28(33)22-20-25-32/h20,22,25,28-29,33H,2-19,21,23-24,26-27H2,1H3,(H2,36,37,38)/b22-20+/t28?,29-/m1/s1

InChIKey

QVIJALCHDWNZAH-SROCVZBCSA-N

Compound name

[(2R)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	621.37624	249.3
[M+Na]+	643.35818	250.7
[M-H]-	619.36168	244.3
[M+NH4]+	638.40278	254.6
[M+K]+	659.33212	249.9
[M+H-H2O]+	603.36622	240.1
[M+HCOO]-	665.36716	250.2
[M+CH3COO]-	679.38281	257.1
[M+Na-2H]-	641.34363	230.9
[M]+	620.36841	247.1
[M]-	620.36951	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.37624

249.3

[M+Na]+

643.35818

250.7

[M-H]-

619.36168

244.3

[M+NH4]+

638.40278

254.6

[M+K]+

659.33212

249.9

[M+H-H2O]+

603.36622

240.1

[M+HCOO]-

665.36716

250.2

[M+CH3COO]-

679.38281

257.1

[M+Na-2H]-

641.34363

230.9

[M]+

620.36841

247.1

[M]-

620.36951

247.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Phoda-pa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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