PubChemLite - Glycinoprenol 11 (C55H96O)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CO)/C)/C)/C)/C)/C)/C)/C)/C

InChI

InChI=1S/C55H96O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h29,31,33,35,37,39,41,43,45-47,56H,13-28,30,32,34,36,38,40,42,44H2,1-12H3/b48-29+,49-31-,50-33-,51-35-,52-37+,53-39+,54-41+,55-43-

InChIKey

UXICBYIGXYAKQO-DGDFVRFVSA-N

Compound name

(2Z,6E,10E,14E,18Z,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol

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]+	773.75338	282.1
[M+Na]+	795.73532	293.3
[M-H]-	771.73882	275.7
[M+NH4]+	790.77992	295.6
[M+K]+	811.70926	304.5
[M+H-H2O]+	755.74336	284.9
[M+HCOO]-	817.74430	263.6
[M+CH3COO]-	831.75995	302.6
[M+Na-2H]-	793.72077	269.4
[M]+	772.74555	281.6
[M]-	772.74665	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.75338

282.1

[M+Na]+

795.73532

293.3

[M-H]-

771.73882

275.7

[M+NH4]+

790.77992

295.6

[M+K]+

811.70926

304.5

[M+H-H2O]+

755.74336

284.9

[M+HCOO]-

817.74430

263.6

[M+CH3COO]-

831.75995

302.6

[M+Na-2H]-

793.72077

269.4

[M]+

772.74555

281.6

[M]-

772.74665

281.6

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

Glycinoprenol 11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe