PubChemLite - Chembl3577144 (C22H42NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h7-8,19-20,24H,2-6,9-18,23H2,1H3,(H,26,27)(H,28,29)/b8-7-/t19-,20+/m1/s1

InChIKey

XSJRZJQMAINRKX-KGMDJONISA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-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]+	496.26698	216.1
[M+Na]+	518.24892	219.9
[M-H]-	494.25242	214.8
[M+NH4]+	513.29352	218.6
[M+K]+	534.22286	214.7
[M+H-H2O]+	478.25696	206.3
[M+HCOO]-	540.25790	217.3
[M+CH3COO]-	554.27355	236.3
[M+Na-2H]-	516.23437	201.2
[M]+	495.25915	210.0
[M]-	495.26025	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.26698

216.1

[M+Na]+

518.24892

219.9

[M-H]-

494.25242

214.8

[M+NH4]+

513.29352

218.6

[M+K]+

534.22286

214.7

[M+H-H2O]+

478.25696

206.3

[M+HCOO]-

540.25790

217.3

[M+CH3COO]-

554.27355

236.3

[M+Na-2H]-

516.23437

201.2

[M]+

495.25915

210.0

[M]-

495.26025

210.0

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

Chembl3577144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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