PubChemLite - 97782-02-0 (C45H80NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCN1C(=O)CCC1=O)OC(=O)CCCCCCC/C=C/CCCCCCCC

InChI

InChI=1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)53-39-41(40-55-57(51,52)54-38-37-46-42(47)35-36-43(46)48)56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3,(H,51,52)/b19-17+,20-18+

InChIKey

WSBTVXLTRDAUDB-XPWSMXQVSA-N

Compound name

[3-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy-hydroxyphosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate

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]+	826.55928	296.6
[M+Na]+	848.54122	302.3
[M-H]-	824.54472	289.7
[M+NH4]+	843.58582	307.0
[M+K]+	864.51516	302.3
[M+H-H2O]+	808.54926	289.6
[M+HCOO]-	870.55020	304.4
[M+CH3COO]-	884.56585	298.1
[M+Na-2H]-	846.52667	274.5
[M]+	825.55145	298.3
[M]-	825.55255	298.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

826.55928

296.6

[M+Na]+

848.54122

302.3

[M-H]-

824.54472

289.7

[M+NH4]+

843.58582

307.0

[M+K]+

864.51516

302.3

[M+H-H2O]+

808.54926

289.6

[M+HCOO]-

870.55020

304.4

[M+CH3COO]-

884.56585

298.1

[M+Na-2H]-

846.52667

274.5

[M]+

825.55145

298.3

[M]-

825.55255

298.3

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

97782-02-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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