PubChemLite - Schembl2838565 (C40H54O2)

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/C=C(\C)/C=C/C(C(C)C)O)/C)/C

InChI

InChI=1S/C40H54O2/c1-30(2)38(41)27-25-35(7)23-15-21-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-22-34(6)24-26-37-36(8)39(42)28-29-40(37,9)10/h11-27,30,38,41H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+

InChIKey

NGIIOMDOBUQGHE-HXUYHKCISA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-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]+	567.41963	232.2
[M+Na]+	589.40157	247.3
[M-H]-	565.40507	232.3
[M+NH4]+	584.44617	243.2
[M+K]+	605.37551	246.7
[M+H-H2O]+	549.40961	235.9
[M+HCOO]-	611.41055	237.5
[M+CH3COO]-	625.42620	257.7
[M+Na-2H]-	587.38702	224.0
[M]+	566.41180	230.0
[M]-	566.41290	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

232.2

[M+Na]+

589.40157

247.3

[M-H]-

565.40507

232.3

[M+NH4]+

584.44617

243.2

[M+K]+

605.37551

246.7

[M+H-H2O]+

549.40961

235.9

[M+HCOO]-

611.41055

237.5

[M+CH3COO]-

625.42620

257.7

[M+Na-2H]-

587.38702

224.0

[M]+

566.41180

230.0

[M]-

566.41290

230.0

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

Schembl2838565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe