Schembl2836260 (C40H56O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1O)(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(C(CC2(C)C)O)O)C)/C)/C

InChI

InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,36-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+

InChIKey

QVNQFJIECFQSPV-ROKXECAJSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

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]+	585.430276	242.1
[M+Na]+	607.412218	242.7
[M-H]-	583.415724	241.5
[M+NH4]+	602.456823	248.5
[M+K]+	623.386158	232.0
[M+H-H2O]+	567.420260	237.3
[M+HCOO]-	629.421201	245.9
[M+CH3COO]-	643.436851	258.5
[M+Na-2H]-	605.397666	227.0
[M]+	584.42245142	237.8
[M]-	584.42354858	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.430276

242.1

[M+Na]+

607.412218

242.7

[M-H]-

583.415724

241.5

[M+NH4]+

602.456823

248.5

[M+K]+

623.386158

232.0

[M+H-H2O]+

567.420260

237.3

[M+HCOO]-

629.421201

245.9

[M+CH3COO]-

643.436851

258.5

[M+Na-2H]-

605.397666

227.0

[M]+

584.42245142

237.8

[M]-

584.42354858

237.8

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

Schembl2836260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe