PubChemLite - Pa-ps (C31H58NO12P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H58NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-29(35)41-23-26(24-42-45(39,40)43-25-27(32)31(37)38)44-30(36)22-19-16-13-14-17-20-28(33)34/h26-27H,2-25,32H2,1H3,(H,33,34)(H,37,38)(H,39,40)/t26-,27+/m1/s1

InChIKey

RWDMOHBZJXRXIE-SXOMAYOGSA-N

Compound name

9-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic 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]+	668.37698	257.0
[M+Na]+	690.35892	259.0
[M-H]-	666.36242	257.4
[M+NH4]+	685.40352	264.7
[M+K]+	706.33286	257.9
[M+H-H2O]+	650.36696	247.5
[M+HCOO]-	712.36790	249.9
[M+CH3COO]-	726.38355	268.1
[M+Na-2H]-	688.34437	238.4
[M]+	667.36915	253.7
[M]-	667.37025	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.37698

257.0

[M+Na]+

690.35892

259.0

[M-H]-

666.36242

257.4

[M+NH4]+

685.40352

264.7

[M+K]+

706.33286

257.9

[M+H-H2O]+

650.36696

247.5

[M+HCOO]-

712.36790

249.9

[M+CH3COO]-

726.38355

268.1

[M+Na-2H]-

688.34437

238.4

[M]+

667.36915

253.7

[M]-

667.37025

253.7

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

Pa-ps

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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