PubChemLite - Pe(monome(11,3)/dime(13,5)) (C48H84NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)COP(=O)(O)OCCN)C)C

InChI

InChI=1S/C48H84NO10P/c1-6-8-23-30-45-40(4)41(5)46(59-45)31-25-20-16-11-9-10-12-18-22-27-33-48(51)58-43(38-56-60(52,53)55-35-34-49)37-54-47(50)32-26-21-17-14-13-15-19-24-29-44-39(3)36-42(57-44)28-7-2/h36,43H,6-35,37-38,49H2,1-5H3,(H,52,53)/t43-/m1/s1

InChIKey

RBPBWTHCJGYSHV-VZUYHUTRSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

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]+	866.59058	289.2
[M+Na]+	888.57252	300.2
[M-H]-	864.57602	285.3
[M+NH4]+	883.61712	299.7
[M+K]+	904.54646	298.0
[M+H-H2O]+	848.58056	286.5
[M+HCOO]-	910.58150	302.1
[M+CH3COO]-	924.59715	311.7
[M+Na-2H]-	886.55797	268.3
[M]+	865.58275	291.2
[M]-	865.58385	291.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

866.59058

289.2

[M+Na]+

888.57252

300.2

[M-H]-

864.57602

285.3

[M+NH4]+

883.61712

299.7

[M+K]+

904.54646

298.0

[M+H-H2O]+

848.58056

286.5

[M+HCOO]-

910.58150

302.1

[M+CH3COO]-

924.59715

311.7

[M+Na-2H]-

886.55797

268.3

[M]+

865.58275

291.2

[M]-

865.58385

291.2

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

Pe(monome(11,3)/dime(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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