PubChemLite - Ps(15:1(9z)/0:0) (C21H40NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H40NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h6-7,18-19,23H,2-5,8-17,22H2,1H3,(H,25,26)(H,27,28)/b7-6-/t18-,19+/m1/s1

InChIKey

OOFVILSDFIYUCR-MGBKSAOESA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-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]+	482.25136	212.5
[M+Na]+	504.23330	216.5
[M-H]-	480.23680	211.6
[M+NH4]+	499.27790	215.0
[M+K]+	520.20724	210.9
[M+H-H2O]+	464.24134	202.8
[M+HCOO]-	526.24228	214.1
[M+CH3COO]-	540.25793	233.4
[M+Na-2H]-	502.21875	198.1
[M]+	481.24353	206.4
[M]-	481.24463	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.25136

212.5

[M+Na]+

504.23330

216.5

[M-H]-

480.23680

211.6

[M+NH4]+

499.27790

215.0

[M+K]+

520.20724

210.9

[M+H-H2O]+

464.24134

202.8

[M+HCOO]-

526.24228

214.1

[M+CH3COO]-

540.25793

233.4

[M+Na-2H]-

502.21875

198.1

[M]+

481.24353

206.4

[M]-

481.24463

206.4

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)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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