PubChemLite - Ps(15:1(9z)/18:2(9z,12z)) (C39H70NO10P)

Structural Information

Molecular Formula

SMILES

CCCCC/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\CCCCC

InChI

InChI=1S/C39H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,35-36H,3-10,15-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,14-12-,18-17-/t35-,36+/m1/s1

InChIKey

AIWIBHBAGSYABQ-KGTTTWKDSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropoxy]phosphoryl]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]+	744.48103	273.1
[M+Na]+	766.46297	276.7
[M-H]-	742.46647	270.3
[M+NH4]+	761.50757	280.8
[M+K]+	782.43691	277.4
[M+H-H2O]+	726.47101	263.4
[M+HCOO]-	788.47195	269.0
[M+CH3COO]-	802.48760	283.9
[M+Na-2H]-	764.44842	253.4
[M]+	743.47320	269.7
[M]-	743.47430	269.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.48103

273.1

[M+Na]+

766.46297

276.7

[M-H]-

742.46647

270.3

[M+NH4]+

761.50757

280.8

[M+K]+

782.43691

277.4

[M+H-H2O]+

726.47101

263.4

[M+HCOO]-

788.47195

269.0

[M+CH3COO]-

802.48760

283.9

[M+Na-2H]-

764.44842

253.4

[M]+

743.47320

269.7

[M]-

743.47430

269.7

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

Ps(15:1(9z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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