PubChemLite - Ps(14:0/16:1(9z)) (C36H68NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32-33H,3-12,14,16-31,37H2,1-2H3,(H,40,41)(H,42,43)/b15-13-/t32-,33+/m1/s1

InChIKey

DPYXPLKOAXFWHZ-BKTZGLHTSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-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]+	706.46535	267.4
[M+Na]+	728.44729	270.3
[M-H]-	704.45079	264.1
[M+NH4]+	723.49189	274.5
[M+K]+	744.42123	270.8
[M+H-H2O]+	688.45533	257.9
[M+HCOO]-	750.45627	262.9
[M+CH3COO]-	764.47192	278.4
[M+Na-2H]-	726.43274	247.9
[M]+	705.45752	264.1
[M]-	705.45862	264.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.46535

267.4

[M+Na]+

728.44729

270.3

[M-H]-

704.45079

264.1

[M+NH4]+

723.49189

274.5

[M+K]+

744.42123

270.8

[M+H-H2O]+

688.45533

257.9

[M+HCOO]-

750.45627

262.9

[M+CH3COO]-

764.47192

278.4

[M+Na-2H]-

726.43274

247.9

[M]+

705.45752

264.1

[M]-

705.45862

264.1

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

Ps(14:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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