Dtxsid301343694 (C40H58O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H58O2/c1-30(2)14-15-31(3)16-17-32(4)18-19-33(5)20-21-34(6)22-23-35(7)24-25-36(8)26-27-37(9)28-29-38-12-11-13-39(42-10)40(38)41/h11-14,16,18,20,22,24,26,28,41H,15,17,19,21,23,25,27,29H2,1-10H3/b31-16+,32-18+,33-20+,34-22+,35-24+,36-26+,37-28+

InChIKey

CSWHQXJYVAFCED-KBSPPPJMSA-N

Compound name

2-methoxy-6-[(2E,5E,8E,11E,14E,17E,20E)-3,6,9,12,15,18,21,24-octamethylpentacosa-2,5,8,11,14,17,20,23-octaenyl]phenol

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]+	571.45094	230.2
[M+Na]+	593.43288	244.2
[M-H]-	569.43638	227.7
[M+NH4]+	588.47748	240.9
[M+K]+	609.40682	240.8
[M+H-H2O]+	553.44092	245.2
[M+HCOO]-	615.44186	230.4
[M+CH3COO]-	629.45751	261.5
[M+Na-2H]-	591.41833	234.8
[M]+	570.44311	229.2
[M]-	570.44421	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.45094

230.2

[M+Na]+

593.43288

244.2

[M-H]-

569.43638

227.7

[M+NH4]+

588.47748

240.9

[M+K]+

609.40682

240.8

[M+H-H2O]+

553.44092

245.2

[M+HCOO]-

615.44186

230.4

[M+CH3COO]-

629.45751

261.5

[M+Na-2H]-

591.41833

234.8

[M]+

570.44311

229.2

[M]-

570.44421

229.2

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

Dtxsid301343694

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe