PubChemLite - Solanesol (C45H74O)

Structural Information

Molecular Formula

SMILES

CC(=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)C

InChI

InChI=1S/C45H74O/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/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+

InChIKey

AFPLNGZPBSKHHQ-MEGGAXOGSA-N

Compound name

(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-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]+	631.58128	254.3
[M+Na]+	653.56322	266.7
[M-H]-	629.56672	249.3
[M+NH4]+	648.60782	265.1
[M+K]+	669.53716	272.4
[M+H-H2O]+	613.57126	256.9
[M+HCOO]-	675.57220	244.9
[M+CH3COO]-	689.58785	274.1
[M+Na-2H]-	651.54867	244.1
[M]+	630.57345	252.8
[M]-	630.57455	252.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.58128

254.3

[M+Na]+

653.56322

266.7

[M-H]-

629.56672

249.3

[M+NH4]+

648.60782

265.1

[M+K]+

669.53716

272.4

[M+H-H2O]+

613.57126

256.9

[M+HCOO]-

675.57220

244.9

[M+CH3COO]-

689.58785

274.1

[M+Na-2H]-

651.54867

244.1

[M]+

630.57345

252.8

[M]-

630.57455

252.8

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

Solanesol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe