PubChemLite - Ps(37:2) (C43H80NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h16-19,39-40H,3-15,20-38,44H2,1-2H3,(H,47,48)(H,49,50)/b18-16-,19-17-/t39-,40+/m1/s1

InChIKey

VXIGETTZNWMNGC-NBWDJCFRSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-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]+	802.55928	287.7
[M+Na]+	824.54122	290.0
[M-H]-	800.54472	282.6
[M+NH4]+	819.58582	295.0
[M+K]+	840.51516	292.9
[M+H-H2O]+	784.54926	277.6
[M+HCOO]-	846.55020	281.2
[M+CH3COO]-	860.56585	295.5
[M+Na-2H]-	822.52667	266.0
[M]+	801.55145	285.1
[M]-	801.55255	285.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.55928

287.7

[M+Na]+

824.54122

290.0

[M-H]-

800.54472

282.6

[M+NH4]+

819.58582

295.0

[M+K]+

840.51516

292.9

[M+H-H2O]+

784.54926

277.6

[M+HCOO]-

846.55020

281.2

[M+CH3COO]-

860.56585

295.5

[M+Na-2H]-

822.52667

266.0

[M]+

801.55145

285.1

[M]-

801.55255

285.1

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

Ps(37:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe