Schembl2949889 (C40H54O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1=O)O)(C)C)CC/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)O)C)/C)/C

InChI

InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,22,24-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+

InChIKey

TTXKDVNLLOKANT-OFMUGVRZSA-N

Compound name

6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-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]+	599.409476	239.1
[M+Na]+	621.391418	241.0
[M-H]-	597.394924	240.2
[M+NH4]+	616.436023	245.7
[M+K]+	637.365358	231.5
[M+H-H2O]+	581.399460	234.4
[M+HCOO]-	643.400401	244.9
[M+CH3COO]-	657.416051	264.0
[M+Na-2H]-	619.376866	224.7
[M]+	598.40165142	238.1
[M]-	598.40274858	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.409476

239.1

[M+Na]+

621.391418

241.0

[M-H]-

597.394924

240.2

[M+NH4]+

616.436023

245.7

[M+K]+

637.365358

231.5

[M+H-H2O]+

581.399460

234.4

[M+HCOO]-

643.400401

244.9

[M+CH3COO]-

657.416051

264.0

[M+Na-2H]-

619.376866

224.7

[M]+

598.40165142

238.1

[M]-

598.40274858

238.1

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

Schembl2949889

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe