PubChemLite - Ps(12:0/14:1(9z)) (C32H60NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C32H60NO10P/c1-3-5-7-9-11-13-14-16-18-20-22-24-31(35)43-28(26-41-44(38,39)42-27-29(33)32(36)37)25-40-30(34)23-21-19-17-15-12-10-8-6-4-2/h9,11,28-29H,3-8,10,12-27,33H2,1-2H3,(H,36,37)(H,38,39)/b11-9-/t28-,29+/m1/s1

InChIKey

LYPFNCQPUGVQNR-OFPCIANHSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-dodecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]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]+	650.40278	254.1
[M+Na]+	672.38472	257.7
[M-H]-	648.38822	252.4
[M+NH4]+	667.42932	261.3
[M+K]+	688.35866	256.5
[M+H-H2O]+	632.39276	245.1
[M+HCOO]-	694.39370	251.2
[M+CH3COO]-	708.40935	267.6
[M+Na-2H]-	670.37017	236.3
[M]+	649.39495	250.4
[M]-	649.39605	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.40278

254.1

[M+Na]+

672.38472

257.7

[M-H]-

648.38822

252.4

[M+NH4]+

667.42932

261.3

[M+K]+

688.35866

256.5

[M+H-H2O]+

632.39276

245.1

[M+HCOO]-

694.39370

251.2

[M+CH3COO]-

708.40935

267.6

[M+Na-2H]-

670.37017

236.3

[M]+

649.39495

250.4

[M]-

649.39605

250.4

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

Ps(12:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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