PubChemLite - Schembl23543031 (C41H54O3)

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)OC)C)/C)/C

InChI

InChI=1S/C41H54O3/c1-29(18-14-20-31(3)22-24-35-33(5)37(42)26-27-40(35,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-36-34(6)39(43)38(44-11)28-41(36,9)10/h12-25,38H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,29-16+,30-17+,31-20+,32-21+

InChIKey

UGLDWWRHDZCJIX-UQFPWVGQSA-N

Compound name

6-methoxy-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]cyclohex-2-en-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]+	595.41458	237.8
[M+Na]+	617.39652	239.8
[M-H]-	593.40002	241.2
[M+NH4]+	612.44112	245.7
[M+K]+	633.37046	229.9
[M+H-H2O]+	577.40456	232.0
[M+HCOO]-	639.40550	246.3
[M+CH3COO]-	653.42115	266.2
[M+Na-2H]-	615.38197	224.0
[M]+	594.40675	238.0
[M]-	594.40785	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.41458

237.8

[M+Na]+

617.39652

239.8

[M-H]-

593.40002

241.2

[M+NH4]+

612.44112

245.7

[M+K]+

633.37046

229.9

[M+H-H2O]+

577.40456

232.0

[M+HCOO]-

639.40550

246.3

[M+CH3COO]-

653.42115

266.2

[M+Na-2H]-

615.38197

224.0

[M]+

594.40675

238.0

[M]-

594.40785

238.0

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

Schembl23543031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe