PubChemLite - [(1,5-dimethyl-4-oxo-hex-5-enyl)-tetramethyl-[?]yl] acetate (C32H50O3)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C

InChI

InChI=1S/C32H50O3/c1-20(2)24(34)10-9-21(3)23-13-15-30(8)26-12-11-25-28(5,6)27(35-22(4)33)14-16-31(25)19-32(26,31)18-17-29(23,30)7/h21,23,25-27H,1,9-19H2,2-8H3/t21?,23-,25?,26?,27+,29-,30+,31?,32?/m1/s1

InChIKey

WJXIXWWTQDCBEB-DYIJWDFWSA-N

Compound name

[(6S,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-oxohept-6-en-2-yl)-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]+	483.38328	217.5
[M+Na]+	505.36522	220.6
[M-H]-	481.36872	221.8
[M+NH4]+	500.40982	233.9
[M+K]+	521.33916	217.9
[M+H-H2O]+	465.37326	213.5
[M+HCOO]-	527.37420	217.3
[M+CH3COO]-	541.38985	244.7
[M+Na-2H]-	503.35067	212.1
[M]+	482.37545	218.0
[M]-	482.37655	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.38328

217.5

[M+Na]+

505.36522

220.6

[M-H]-

481.36872

221.8

[M+NH4]+

500.40982

233.9

[M+K]+

521.33916

217.9

[M+H-H2O]+

465.37326

213.5

[M+HCOO]-

527.37420

217.3

[M+CH3COO]-

541.38985

244.7

[M+Na-2H]-

503.35067

212.1

[M]+

482.37545

218.0

[M]-

482.37655

218.0

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

[(1,5-dimethyl-4-oxo-hex-5-enyl)-tetramethyl-[?]yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe