PubChemLite - Schembl980844 (C40H50O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(=CC2(C)C)O)C)/C)/C

InChI

InChI=1S/C40H50O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,27,42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+

InChIKey

VBHQMCFBEAFHFY-ROKXECAJSA-N

Compound name

6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one

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]+	579.38328	234.4
[M+Na]+	601.36522	237.4
[M-H]-	577.36872	237.2
[M+NH4]+	596.40982	242.4
[M+K]+	617.33916	226.8
[M+H-H2O]+	561.37326	228.9
[M+HCOO]-	623.37420	243.2
[M+CH3COO]-	637.38985	260.8
[M+Na-2H]-	599.35067	221.4
[M]+	578.37545	233.9
[M]-	578.37655	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.38328

234.4

[M+Na]+

601.36522

237.4

[M-H]-

577.36872

237.2

[M+NH4]+

596.40982

242.4

[M+K]+

617.33916

226.8

[M+H-H2O]+

561.37326

228.9

[M+HCOO]-

623.37420

243.2

[M+CH3COO]-

637.38985

260.8

[M+Na-2H]-

599.35067

221.4

[M]+

578.37545

233.9

[M]-

578.37655

233.9

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

Schembl980844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe