PubChemLite - Chembl3577145 (C22H44NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C22H44NO9P/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/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/t19-,20+/m1/s1

InChIKey

XIVOBOJQPNEUSC-UXHICEINSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-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]+	498.28264	218.4
[M+Na]+	520.26458	221.6
[M-H]-	496.26808	216.3
[M+NH4]+	515.30918	220.5
[M+K]+	536.23852	216.8
[M+H-H2O]+	480.27262	208.5
[M+HCOO]-	542.27356	218.7
[M+CH3COO]-	556.28921	237.7
[M+Na-2H]-	518.25003	203.0
[M]+	497.27481	212.5
[M]-	497.27591	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.28264

218.4

[M+Na]+

520.26458

221.6

[M-H]-

496.26808

216.3

[M+NH4]+

515.30918

220.5

[M+K]+

536.23852

216.8

[M+H-H2O]+

480.27262

208.5

[M+HCOO]-

542.27356

218.7

[M+CH3COO]-

556.28921

237.7

[M+Na-2H]-

518.25003

203.0

[M]+

497.27481

212.5

[M]-

497.27591

212.5

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

Chembl3577145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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