PubChemLite - Glycinoprenol 9 (C45H80O)

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/CO)/C)/C)/C)/C)/C)/C

InChI

InChI=1S/C45H80O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h25,27,29,31,33,35,37-39,46H,11-24,26,28,30,32,34,36H2,1-10H3/b40-25+,41-27-,42-29-,43-31-,44-33+,45-35+

InChIKey

FWVIPKAFIXXKIW-NSAJWJIGSA-N

Compound name

(2E,6E,10Z,14Z,18Z,22E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22-hexaen-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]+	637.62818	260.1
[M+Na]+	659.61012	270.7
[M-H]-	635.61362	252.6
[M+NH4]+	654.65472	269.8
[M+K]+	675.58406	277.7
[M+H-H2O]+	619.61816	262.5
[M+HCOO]-	681.61910	248.0
[M+CH3COO]-	695.63475	277.9
[M+Na-2H]-	657.59557	248.3
[M]+	636.62035	259.2
[M]-	636.62145	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.62818

260.1

[M+Na]+

659.61012

270.7

[M-H]-

635.61362

252.6

[M+NH4]+

654.65472

269.8

[M+K]+

675.58406

277.7

[M+H-H2O]+

619.61816

262.5

[M+HCOO]-

681.61910

248.0

[M+CH3COO]-

695.63475

277.9

[M+Na-2H]-

657.59557

248.3

[M]+

636.62035

259.2

[M]-

636.62145

259.2

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

Glycinoprenol 9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe