PubChemLite - Msbq (C52H80O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C52H80O2/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)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+

InChIKey

SWKACZQJGXABCN-JSGWLJPKSA-N

Compound name

2-methyl-6-[(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]benzene-1,4-diol

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]+	737.62312	263.3
[M+Na]+	759.60506	275.3
[M-H]-	735.60856	258.9
[M+NH4]+	754.64966	273.6
[M+K]+	775.57900	281.0
[M+H-H2O]+	719.61310	265.7
[M+HCOO]-	781.61404	256.0
[M+CH3COO]-	795.62969	292.8
[M+Na-2H]-	757.59051	251.5
[M]+	736.61529	261.0
[M]-	736.61639	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.62312

263.3

[M+Na]+

759.60506

275.3

[M-H]-

735.60856

258.9

[M+NH4]+

754.64966

273.6

[M+K]+

775.57900

281.0

[M+H-H2O]+

719.61310

265.7

[M+HCOO]-

781.61404

256.0

[M+CH3COO]-

795.62969

292.8

[M+Na-2H]-

757.59051

251.5

[M]+

736.61529

261.0

[M]-

736.61639

261.0

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

Msbq

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe