PubChemLite - 3-nonaprenyl-4-hydroxy-5-methoxybenzoate (C53H80O4)

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/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+

InChIKey

FDPPBYXDOXRDHA-JSGWLJPKSA-N

Compound name

4-hydroxy-3-methoxy-5-[(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-nonaenyl]benzoic acid

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]+	781.61293	268.3
[M+Na]+	803.59487	280.1
[M-H]-	779.59837	266.8
[M+NH4]+	798.63947	282.0
[M+K]+	819.56881	286.2
[M+H-H2O]+	763.60291	271.5
[M+HCOO]-	825.60385	258.9
[M+CH3COO]-	839.61950	298.9
[M+Na-2H]-	801.58032	256.5
[M]+	780.60510	266.9
[M]-	780.60620	266.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.61293

268.3

[M+Na]+

803.59487

280.1

[M-H]-

779.59837

266.8

[M+NH4]+

798.63947

282.0

[M+K]+

819.56881

286.2

[M+H-H2O]+

763.60291

271.5

[M+HCOO]-

825.60385

258.9

[M+CH3COO]-

839.61950

298.9

[M+Na-2H]-

801.58032

256.5

[M]+

780.60510

266.9

[M]-

780.60620

266.9

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

3-nonaprenyl-4-hydroxy-5-methoxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe