PubChemLite - Ps(o-16:0/13:0) (C35H70NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H70NO9P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-42-29-32(30-43-46(40,41)44-31-33(36)35(38)39)45-34(37)27-25-23-21-19-14-12-10-8-6-4-2/h32-33H,3-31,36H2,1-2H3,(H,38,39)(H,40,41)/t32-,33+/m1/s1

InChIKey

UJEVNPCKESBVQY-SAIUNTKASA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-hexadecoxy-2-tridecanoyloxypropoxy]-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]+	680.48608	265.1
[M+Na]+	702.46802	266.9
[M-H]-	678.47152	258.4
[M+NH4]+	697.51262	269.2
[M+K]+	718.44196	267.5
[M+H-H2O]+	662.47606	254.9
[M+HCOO]-	724.47700	261.7
[M+CH3COO]-	738.49265	275.7
[M+Na-2H]-	700.45347	244.7
[M]+	679.47825	261.0
[M]-	679.47935	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.48608

265.1

[M+Na]+

702.46802

266.9

[M-H]-

678.47152

258.4

[M+NH4]+

697.51262

269.2

[M+K]+

718.44196

267.5

[M+H-H2O]+

662.47606

254.9

[M+HCOO]-

724.47700

261.7

[M+CH3COO]-

738.49265

275.7

[M+Na-2H]-

700.45347

244.7

[M]+

679.47825

261.0

[M]-

679.47935

261.0

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

Ps(o-16:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe