PubChemLite - Ps(16:1(9z)/14:1(9z)) (C36H66NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H66NO10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-20-17-14-12-10-8-6-4-2/h10,12-13,15,32-33H,3-9,11,14,16-31,37H2,1-2H3,(H,40,41)(H,42,43)/b12-10-,15-13-/t32-,33+/m1/s1

InChIKey

GDXFZPPCCHAPBH-HRMWFDNFSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-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]+	704.44972	265.3
[M+Na]+	726.43166	268.8
[M-H]-	702.43516	262.9
[M+NH4]+	721.47626	272.7
[M+K]+	742.40560	268.9
[M+H-H2O]+	686.43970	255.9
[M+HCOO]-	748.44064	261.6
[M+CH3COO]-	762.45629	277.2
[M+Na-2H]-	724.41711	246.4
[M]+	703.44189	261.8
[M]-	703.44299	261.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.44972

265.3

[M+Na]+

726.43166

268.8

[M-H]-

702.43516

262.9

[M+NH4]+

721.47626

272.7

[M+K]+

742.40560

268.9

[M+H-H2O]+

686.43970

255.9

[M+HCOO]-

748.44064

261.6

[M+CH3COO]-

762.45629

277.2

[M+Na-2H]-

724.41711

246.4

[M]+

703.44189

261.8

[M]-

703.44299

261.8

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

Ps(16:1(9z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe