PubChemLite - Os-pg (C28H51O12P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC(=O)O

InChI

InChI=1S/C28H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(33)37-22-25(40-28(34)19-18-26(31)32)23-39-41(35,36)38-21-24(30)20-29/h9-10,24-25,29-30H,2-8,11-23H2,1H3,(H,31,32)(H,35,36)/b10-9-/t24-,25+/m0/s1

InChIKey

HWOWWZZJVFQKDA-BOGITLEOSA-N

Compound name

4-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid

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]+	611.31908	246.5
[M+Na]+	633.30102	246.7
[M-H]-	609.30452	244.7
[M+NH4]+	628.34562	252.5
[M+K]+	649.27496	245.1
[M+H-H2O]+	593.30906	237.1
[M+HCOO]-	655.31000	244.2
[M+CH3COO]-	669.32565	251.5
[M+Na-2H]-	631.28647	228.2
[M]+	610.31125	244.4
[M]-	610.31235	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.31908

246.5

[M+Na]+

633.30102

246.7

[M-H]-

609.30452

244.7

[M+NH4]+

628.34562

252.5

[M+K]+

649.27496

245.1

[M+H-H2O]+

593.30906

237.1

[M+HCOO]-

655.31000

244.2

[M+CH3COO]-

669.32565

251.5

[M+Na-2H]-

631.28647

228.2

[M]+

610.31125

244.4

[M]-

610.31235

244.4

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

Os-pg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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