PubChemLite - Ps(14:1(9z)/0:0) (C20H38NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)28-14-17(22)15-29-31(26,27)30-16-18(21)20(24)25/h5-6,17-18,22H,2-4,7-16,21H2,1H3,(H,24,25)(H,26,27)/b6-5-/t17-,18+/m1/s1

InChIKey

NPKANCOBLRPFQN-WIJVFFIESA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]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]+	468.23570	208.9
[M+Na]+	490.21764	213.1
[M-H]-	466.22114	208.4
[M+NH4]+	485.26224	211.5
[M+K]+	506.19158	207.1
[M+H-H2O]+	450.22568	199.4
[M+HCOO]-	512.22662	211.0
[M+CH3COO]-	526.24227	230.6
[M+Na-2H]-	488.20309	195.0
[M]+	467.22787	202.9
[M]-	467.22897	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.23570

208.9

[M+Na]+

490.21764

213.1

[M-H]-

466.22114

208.4

[M+NH4]+

485.26224

211.5

[M+K]+

506.19158

207.1

[M+H-H2O]+

450.22568

199.4

[M+HCOO]-

512.22662

211.0

[M+CH3COO]-

526.24227

230.6

[M+Na-2H]-

488.20309

195.0

[M]+

467.22787

202.9

[M]-

467.22897

202.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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