PubChemLite - 9075-68-7 (C57H97NO10)

Structural Information

Molecular Formula

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCC=CC=CCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCC=CCC)O

InChI

InChI=1S/C57H97NO10/c1-3-5-7-9-11-13-15-16-18-22-25-29-33-37-41-45-53(62)66-46-42-38-34-30-26-23-20-17-19-21-24-28-32-36-40-44-52(61)58-49(48-67-57-56(65)55(64)54(63)51(47-59)68-57)50(60)43-39-35-31-27-14-12-10-8-6-4-2/h6,8,11,13-14,16-18,20,23,26-27,39,43,49-51,54-57,59-60,63-65H,3-5,7,9-10,12,15,19,21-22,24-25,28-38,40-42,44-48H2,1-2H3,(H,58,61)

InChIKey

YIWADXQWNRTSFS-UHFFFAOYSA-N

Compound name

[18-[[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]amino]-18-oxooctadeca-6,8-dienyl] octadeca-9,12-dienoate

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]+	956.71852	314.8
[M+Na]+	978.70046	317.6
[M-H]-	954.70396	308.1
[M+NH4]+	973.74506	315.7
[M+K]+	994.67440	322.6
[M+H-H2O]+	938.70850	311.9
[M+HCOO]-	1000.7094	313.6
[M+CH3COO]-	1014.7251	320.1
[M+Na-2H]-	976.68591	291.1
[M]+	955.71069	310.0
[M]-	955.71179	310.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

956.71852

314.8

[M+Na]+

978.70046

317.6

[M-H]-

954.70396

308.1

[M+NH4]+

973.74506

315.7

[M+K]+

994.67440

322.6

[M+H-H2O]+

938.70850

311.9

[M+HCOO]-

1000.7094

313.6

[M+CH3COO]-

1014.7251

320.1

[M+Na-2H]-

976.68591

291.1

[M]+

955.71069

310.0

[M]-

955.71179

310.0

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

9075-68-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe