PubChemLite - 1,2-dioctanoyl-sn-glycero-3-phosphoserine (C22H42NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H42NO10P/c1-3-5-7-9-11-13-20(24)30-15-18(33-21(25)14-12-10-8-6-4-2)16-31-34(28,29)32-17-19(23)22(26)27/h18-19H,3-17,23H2,1-2H3,(H,26,27)(H,28,29)/t18-,19+/m1/s1

InChIKey

TWOCGGYLNFTSJO-MOPGFXCFSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-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]+	512.26192	221.5
[M+Na]+	534.24386	226.3
[M-H]-	510.24736	222.7
[M+NH4]+	529.28846	228.6
[M+K]+	550.21780	221.4
[M+H-H2O]+	494.25190	213.6
[M+HCOO]-	556.25284	221.9
[M+CH3COO]-	570.26849	241.3
[M+Na-2H]-	532.22931	207.5
[M]+	511.25409	217.5
[M]-	511.25519	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.26192

221.5

[M+Na]+

534.24386

226.3

[M-H]-

510.24736

222.7

[M+NH4]+

529.28846

228.6

[M+K]+

550.21780

221.4

[M+H-H2O]+

494.25190

213.6

[M+HCOO]-

556.25284

221.9

[M+CH3COO]-

570.26849

241.3

[M+Na-2H]-

532.22931

207.5

[M]+

511.25409

217.5

[M]-

511.25519

217.5

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

1,2-dioctanoyl-sn-glycero-3-phosphoserine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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