PubChemLite - Ps(22:0/15:0) (C43H84NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C43H84NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h39-40H,3-38,44H2,1-2H3,(H,47,48)(H,49,50)/t39-,40+/m1/s1

InChIKey

YKSMEOYTADDTIC-PVXQIPPMSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-pentadecanoyloxypropoxy]-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]+	806.59058	292.1
[M+Na]+	828.57252	293.1
[M-H]-	804.57602	285.3
[M+NH4]+	823.61712	298.7
[M+K]+	844.54646	297.0
[M+H-H2O]+	788.58056	281.8
[M+HCOO]-	850.58150	283.9
[M+CH3COO]-	864.59715	297.7
[M+Na-2H]-	826.55797	269.3
[M]+	805.58275	289.8
[M]-	805.58385	289.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

806.59058

292.1

[M+Na]+

828.57252

293.1

[M-H]-

804.57602

285.3

[M+NH4]+

823.61712

298.7

[M+K]+

844.54646

297.0

[M+H-H2O]+

788.58056

281.8

[M+HCOO]-

850.58150

283.9

[M+CH3COO]-

864.59715

297.7

[M+Na-2H]-

826.55797

269.3

[M]+

805.58275

289.8

[M]-

805.58385

289.8

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

Ps(22:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe