PubChemLite - Pa(18:1(9z)/12:0) (C33H63O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O

InChI

InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h15-16,31H,3-14,17-30H2,1-2H3,(H2,36,37,38)/b16-15-/t31-/m1/s1

InChIKey

JKNXYEIOFCBSHD-AHVPQQLLSA-N

Compound name

[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate

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]+	619.43338	252.4
[M+Na]+	641.41532	254.5
[M-H]-	617.41882	243.7
[M+NH4]+	636.45992	256.6
[M+K]+	657.38926	254.6
[M+H-H2O]+	601.42336	243.4
[M+HCOO]-	663.42430	256.1
[M+CH3COO]-	677.43995	261.0
[M+Na-2H]-	639.40077	233.7
[M]+	618.42555	250.4
[M]-	618.42665	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.43338

252.4

[M+Na]+

641.41532

254.5

[M-H]-

617.41882

243.7

[M+NH4]+

636.45992

256.6

[M+K]+

657.38926

254.6

[M+H-H2O]+

601.42336

243.4

[M+HCOO]-

663.42430

256.1

[M+CH3COO]-

677.43995

261.0

[M+Na-2H]-

639.40077

233.7

[M]+

618.42555

250.4

[M]-

618.42665

250.4

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

Pa(18:1(9z)/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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