PubChemLite - Ps(14:1(9z)/20:2(11z,14z)) (C40H72NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,36-37H,3-9,14-15,18-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,13-11-,17-16-/t36-,37+/m1/s1

InChIKey

FLIOXNVFIVGBEB-LKPSNUMLSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-tetradec-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]+	758.49668	276.2
[M+Na]+	780.47862	279.7
[M-H]-	756.48212	273.1
[M+NH4]+	775.52322	283.9
[M+K]+	796.45256	280.9
[M+H-H2O]+	740.48666	266.5
[M+HCOO]-	802.48760	271.8
[M+CH3COO]-	816.50325	286.6
[M+Na-2H]-	778.46407	256.2
[M]+	757.48885	273.0
[M]-	757.48995	273.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.49668

276.2

[M+Na]+

780.47862

279.7

[M-H]-

756.48212

273.1

[M+NH4]+

775.52322

283.9

[M+K]+

796.45256

280.9

[M+H-H2O]+

740.48666

266.5

[M+HCOO]-

802.48760

271.8

[M+CH3COO]-

816.50325

286.6

[M+Na-2H]-

778.46407

256.2

[M]+

757.48885

273.0

[M]-

757.48995

273.0

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

Ps(14:1(9z)/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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