PubChemLite - Pe(dime(13,5)/dime(13,5)) (C53H94NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C

InChI

InChI=1S/C53H94NO10P/c1-7-9-27-33-48-43(3)45(5)50(63-48)35-29-23-19-15-11-13-17-21-25-31-37-52(55)59-41-47(42-61-65(57,58)60-40-39-54)62-53(56)38-32-26-22-18-14-12-16-20-24-30-36-51-46(6)44(4)49(64-51)34-28-10-8-2/h47H,7-42,54H2,1-6H3,(H,57,58)/t47-/m1/s1

InChIKey

STZVDMLJLPGTBD-QZNUWAOFSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 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]+	936.66884	305.7
[M+Na]+	958.65078	315.6
[M-H]-	934.65428	300.5
[M+NH4]+	953.69538	316.4
[M+K]+	974.62472	316.0
[M+H-H2O]+	918.65882	302.3
[M+HCOO]-	980.65976	316.7
[M+CH3COO]-	994.67541	325.4
[M+Na-2H]-	956.63623	282.9
[M]+	935.66101	308.4
[M]-	935.66211	308.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

936.66884

305.7

[M+Na]+

958.65078

315.6

[M-H]-

934.65428

300.5

[M+NH4]+

953.69538

316.4

[M+K]+

974.62472

316.0

[M+H-H2O]+

918.65882

302.3

[M+HCOO]-

980.65976

316.7

[M+CH3COO]-

994.67541

325.4

[M+Na-2H]-

956.63623

282.9

[M]+

935.66101

308.4

[M]-

935.66211

308.4

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

Pe(dime(13,5)/dime(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe