PubChemLite - 3-hydroxyechinenone (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(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@H](CC2(C)C)O)C)/C)/C

InChI

InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-21,23-26,37,41H,15,22,27-28H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,29-16+,30-17+,31-20+,32-21+/t37-/m0/s1

InChIKey

DFNMSBYEEKBETA-JZLJSYQFSA-N

Compound name

(6S)-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-trimethylcyclohexen-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]+	567.41963	247.7
[M+Na]+	589.40157	254.4
[M+NH4]+	584.44617	251.8
[M+K]+	605.37551	241.8
[M-H]-	565.40507	247.2
[M+Na-2H]-	587.38702	247.8
[M]+	566.41180	248.2
[M]-	566.41290	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.41963

247.7

[M+Na]+

589.40157

254.4

[M+NH4]+

584.44617

251.8

[M+K]+

605.37551

241.8

[M-H]-

565.40507

247.2

[M+Na-2H]-

587.38702

247.8

[M]+

566.41180

248.2

[M]-

566.41290

248.2

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

3-hydroxyechinenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe