PubChemLite - Schembl12152369 (C41H60O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C

InChI

InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13+

InChIKey

JBSUVXVGZSMGDJ-GHRIWEEISA-N

Compound name

[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	617.45644	243.2
[M+Na]+	639.43838	251.1
[M+NH4]+	634.48298	256.3
[M+K]+	655.41232	238.8
[M-H]-	615.44188	253.5
[M+Na-2H]-	637.42383	249.5
[M]+	616.44861	249.1
[M]-	616.44971	249.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.45644

243.2

[M+Na]+

639.43838

251.1

[M+NH4]+

634.48298

256.3

[M+K]+

655.41232

238.8

[M-H]-

615.44188

253.5

[M+Na-2H]-

637.42383

249.5

[M]+

616.44861

249.1

[M]-

616.44971

249.1

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

Schembl12152369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe