PubChemLite - Schembl2836183 (C40H62O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(CC1)O)(C)C)CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC2C(O2)(C)C)/C)/C

InChI

InChI=1S/C40H62O2/c1-30(18-13-20-32(3)21-15-23-34(5)25-29-38-40(9,10)42-38)16-11-12-17-31(2)19-14-22-33(4)24-27-36-35(6)26-28-37(41)39(36,7)8/h11-13,16-18,20,22-23,37-38,41H,14-15,19,21,24-29H2,1-10H3/b12-11+,18-13+,30-16+,31-17+,32-20+,33-22+,34-23+

InChIKey

GGFJHELADQVBIN-VTJOHGFFSA-N

Compound name

3-[(3E,7E,9E,11E,13E,15E,19E)-22-(3,3-dimethyloxiran-2-yl)-3,7,12,16,20-pentamethyldocosa-3,7,9,11,13,15,19-heptaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol

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]+	575.48228	237.9
[M+Na]+	597.46422	238.5
[M-H]-	573.46772	241.0
[M+NH4]+	592.50882	240.3
[M+K]+	613.43816	231.2
[M+H-H2O]+	557.47226	232.9
[M+HCOO]-	619.47320	244.1
[M+CH3COO]-	633.48885	261.5
[M+Na-2H]-	595.44967	225.8
[M]+	574.47445	243.4
[M]-	574.47555	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.48228

237.9

[M+Na]+

597.46422

238.5

[M-H]-

573.46772

241.0

[M+NH4]+

592.50882

240.3

[M+K]+

613.43816

231.2

[M+H-H2O]+

557.47226

232.9

[M+HCOO]-

619.47320

244.1

[M+CH3COO]-

633.48885

261.5

[M+Na-2H]-

595.44967

225.8

[M]+

574.47445

243.4

[M]-

574.47555

243.4

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

Schembl2836183

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe