PubChemLite - Ps(20:4(5z,8z,11z,14z)/16:1(9z)) (C42H72NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,25,27,38-39H,3-10,12,15,19,21,23-24,26,28-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,16-14-,18-17-,22-20-,27-25-/t38-,39+/m1/s1

InChIKey

NNEQNJVWFDXEJC-CEJZXFFHSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	782.49668	278.8
[M+Na]+	804.47862	283.1
[M-H]-	780.48212	276.6
[M+NH4]+	799.52322	287.1
[M+K]+	820.45256	284.2
[M+H-H2O]+	764.48666	269.0
[M+HCOO]-	826.48760	275.3
[M+CH3COO]-	840.50325	289.5
[M+Na-2H]-	802.46407	259.0
[M]+	781.48885	275.4
[M]-	781.48995	275.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.49668

278.8

[M+Na]+

804.47862

283.1

[M-H]-

780.48212

276.6

[M+NH4]+

799.52322

287.1

[M+K]+

820.45256

284.2

[M+H-H2O]+

764.48666

269.0

[M+HCOO]-

826.48760

275.3

[M+CH3COO]-

840.50325

289.5

[M+Na-2H]-

802.46407

259.0

[M]+

781.48885

275.4

[M]-

781.48995

275.4

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

Ps(20:4(5z,8z,11z,14z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe