PubChemLite - Pgp(16:1(9z)/16:1(9z)) (C38H72O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39H,3-12,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)/b15-13-,16-14-/t35-,36+/m0/s1

InChIKey

PTJJTQQVMKSSOK-NWHZUZAFSA-N

Compound name

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (Z)-hexadec-9-enoate

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]+	799.45208	291.1
[M+Na]+	821.43402	287.7
[M-H]-	797.43752	286.8
[M+NH4]+	816.47862	297.9
[M+K]+	837.40796	289.8
[M+H-H2O]+	781.44206	271.4
[M+HCOO]-	843.44300	288.4
[M+CH3COO]-	857.45865	284.6
[M+Na-2H]-	819.41947	265.3
[M]+	798.44425	291.8
[M]-	798.44535	291.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.45208

291.1

[M+Na]+

821.43402

287.7

[M-H]-

797.43752

286.8

[M+NH4]+

816.47862

297.9

[M+K]+

837.40796

289.8

[M+H-H2O]+

781.44206

271.4

[M+HCOO]-

843.44300

288.4

[M+CH3COO]-

857.45865

284.6

[M+Na-2H]-

819.41947

265.3

[M]+

798.44425

291.8

[M]-

798.44535

291.8

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

Pgp(16:1(9z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe