PubChemLite - 24-methylcycloart-23-en-3beta-yl acetate (C33H54O2)

Structural Information

Molecular Formula

SMILES

CC(C)/C(=C/CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)/C

InChI

InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+

InChIKey

BBSRNANRWHSVJE-LSHDLFTRSA-N

Compound name

[15-[(E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

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]+	483.41966	218.6
[M+Na]+	505.40160	221.3
[M-H]-	481.40510	222.9
[M+NH4]+	500.44620	235.3
[M+K]+	521.37554	218.4
[M+H-H2O]+	465.40964	214.2
[M+HCOO]-	527.41058	217.9
[M+CH3COO]-	541.42623	245.4
[M+Na-2H]-	503.38705	212.3
[M]+	482.41183	218.5
[M]-	482.41293	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.41966

218.6

[M+Na]+

505.40160

221.3

[M-H]-

481.40510

222.9

[M+NH4]+

500.44620

235.3

[M+K]+

521.37554

218.4

[M+H-H2O]+

465.40964

214.2

[M+HCOO]-

527.41058

217.9

[M+CH3COO]-

541.42623

245.4

[M+Na-2H]-

503.38705

212.3

[M]+

482.41183

218.5

[M]-

482.41293

218.5

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

24-methylcycloart-23-en-3beta-yl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe