PubChemLite - 1-(2-methoxy-5z,19z-hexacosadienyl)-sn-glycero-3-phosphoserine (C33H64NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCCCC/C=C\CCC(COC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O)OC

InChI

InChI=1S/C33H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-31(40-2)28-41-26-30(35)27-42-44(38,39)43-29-32(34)33(36)37/h8-9,22-23,30-32,35H,3-7,10-21,24-29,34H2,1-2H3,(H,36,37)(H,38,39)/b9-8-,23-22-/t30-,31?,32+/m1/s1

InChIKey

MKAGAKSAVIWSSJ-IHOWXNKPSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,19Z)-2-methoxyhexacosa-5,19-dienoxy]propoxy]phosphoryl]oxypropanoic 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]+	650.43918	253.9
[M+Na]+	672.42112	255.7
[M-H]-	648.42462	248.4
[M+NH4]+	667.46572	256.1
[M+K]+	688.39506	255.1
[M+H-H2O]+	632.42916	242.8
[M+HCOO]-	694.43010	250.6
[M+CH3COO]-	708.44575	267.0
[M+Na-2H]-	670.40657	234.3
[M]+	649.43135	248.2
[M]-	649.43245	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.43918

253.9

[M+Na]+

672.42112

255.7

[M-H]-

648.42462

248.4

[M+NH4]+

667.46572

256.1

[M+K]+

688.39506

255.1

[M+H-H2O]+

632.42916

242.8

[M+HCOO]-

694.43010

250.6

[M+CH3COO]-

708.44575

267.0

[M+Na-2H]-

670.40657

234.3

[M]+

649.43135

248.2

[M]-

649.43245

248.2

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

1-(2-methoxy-5z,19z-hexacosadienyl)-sn-glycero-3-phosphoserine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe