PubChemLite - Pgp(i-14:0/i-13:0) (C33H66O13P2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C33H66O13P2/c1-28(2)20-16-12-8-5-6-10-14-18-22-32(35)42-26-31(27-45-48(40,41)44-25-30(34)24-43-47(37,38)39)46-33(36)23-19-15-11-7-9-13-17-21-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,40,41)(H2,37,38,39)/t30-,31+/m0/s1

InChIKey

FDTVZUFGHADUDA-IOWSJCHKSA-N

Compound name

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate

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]+	733.40518	278.2
[M+Na]+	755.38712	275.5
[M-H]-	731.39062	277.0
[M+NH4]+	750.43172	287.5
[M+K]+	771.36106	277.5
[M+H-H2O]+	715.39516	260.0
[M+HCOO]-	777.39610	271.0
[M+CH3COO]-	791.41175	275.3
[M+Na-2H]-	753.37257	254.7
[M]+	732.39735	279.4
[M]-	732.39845	279.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.40518

278.2

[M+Na]+

755.38712

275.5

[M-H]-

731.39062

277.0

[M+NH4]+

750.43172

287.5

[M+K]+

771.36106

277.5

[M+H-H2O]+

715.39516

260.0

[M+HCOO]-

777.39610

271.0

[M+CH3COO]-

791.41175

275.3

[M+Na-2H]-

753.37257

254.7

[M]+

732.39735

279.4

[M]-

732.39845

279.4

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

Pgp(i-14:0/i-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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