PubChemLite - Ps(18:3(9z,12z,15z)/18:3(9z,12z,15z)) (C42H70NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1

InChIKey

MIZPDGHDRVZLTB-AIDFJJIJSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy]-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]+	780.48103	275.7
[M+Na]+	802.46297	280.8
[M+NH4]+	797.50757	282.4
[M+K]+	818.43691	281.9
[M-H]-	778.46647	273.4
[M+Na-2H]-	800.44842	277.8
[M]+	779.47320	277.0
[M]-	779.47430	277.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

780.48103

275.7

[M+Na]+

802.46297

280.8

[M+NH4]+

797.50757

282.4

[M+K]+

818.43691

281.9

[M-H]-

778.46647

273.4

[M+Na-2H]-

800.44842

277.8

[M]+

779.47320

277.0

[M]-

779.47430

277.0

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

Ps(18:3(9z,12z,15z)/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe