PubChemLite - Ps(o-16:0/12:0) (C34H68NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C34H68NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h31-32H,3-30,35H2,1-2H3,(H,37,38)(H,39,40)/t31-,32+/m1/s1

InChIKey

QKISPFFHFYCBQG-ZWXJPIIXSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-hexadecoxypropoxy]-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]+	666.47048	261.8
[M+Na]+	688.45242	263.8
[M-H]-	664.45592	255.5
[M+NH4]+	683.49702	265.9
[M+K]+	704.42636	264.0
[M+H-H2O]+	648.46046	251.7
[M+HCOO]-	710.46140	258.8
[M+CH3COO]-	724.47705	273.0
[M+Na-2H]-	686.43787	241.8
[M]+	665.46265	257.6
[M]-	665.46375	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.47048

261.8

[M+Na]+

688.45242

263.8

[M-H]-

664.45592

255.5

[M+NH4]+

683.49702

265.9

[M+K]+

704.42636

264.0

[M+H-H2O]+

648.46046

251.7

[M+HCOO]-

710.46140

258.8

[M+CH3COO]-

724.47705

273.0

[M+Na-2H]-

686.43787

241.8

[M]+

665.46265

257.6

[M]-

665.46375

257.6

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

Ps(o-16:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe