PubChemLite - Schembl2835857 (C40H48O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-26,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+

InChIKey

FMKGDHLSXFDSOU-QISQUURKSA-N

Compound name

6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexa-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]+	593.36258	236.0
[M+Na]+	615.34452	240.1
[M-H]-	591.34802	238.1
[M+NH4]+	610.38912	242.9
[M+K]+	631.31846	229.8
[M+H-H2O]+	575.35256	230.9
[M+HCOO]-	637.35350	244.9
[M+CH3COO]-	651.36915	261.8
[M+Na-2H]-	613.32997	223.2
[M]+	592.35475	237.0
[M]-	592.35585	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.36258

236.0

[M+Na]+

615.34452

240.1

[M-H]-

591.34802

238.1

[M+NH4]+

610.38912

242.9

[M+K]+

631.31846

229.8

[M+H-H2O]+

575.35256

230.9

[M+HCOO]-

637.35350

244.9

[M+CH3COO]-

651.36915

261.8

[M+Na-2H]-

613.32997

223.2

[M]+

592.35475

237.0

[M]-

592.35585

237.0

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

Schembl2835857

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe