PubChemLite - [[(e)-5-hydroxy-1,5-dimethyl-hex-3-enyl]-tetramethyl-[?]yl] acetate (C32H52O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H52O3/c1-21(10-9-15-27(3,4)34)23-13-16-30(8)25-12-11-24-28(5,6)26(35-22(2)33)14-17-31(24)20-32(25,31)19-18-29(23,30)7/h9,15,21,23-26,34H,10-14,16-20H2,1-8H3/b15-9+/t21?,23-,24?,25?,26+,29-,30+,31?,32?/m1/s1

InChIKey

PFVNANMTCLAEEE-KJTWRQAPSA-N

Compound name

[(6S,12S,15R,16R)-15-[(E)-6-hydroxy-6-methylhept-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]+	485.39891	219.8
[M+Na]+	507.38085	223.3
[M-H]-	483.38435	223.1
[M+NH4]+	502.42545	236.0
[M+K]+	523.35479	220.2
[M+H-H2O]+	467.38889	216.3
[M+HCOO]-	529.38983	218.5
[M+CH3COO]-	543.40548	241.5
[M+Na-2H]-	505.36630	217.6
[M]+	484.39108	220.3
[M]-	484.39218	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.39891

219.8

[M+Na]+

507.38085

223.3

[M-H]-

483.38435

223.1

[M+NH4]+

502.42545

236.0

[M+K]+

523.35479

220.2

[M+H-H2O]+

467.38889

216.3

[M+HCOO]-

529.38983

218.5

[M+CH3COO]-

543.40548

241.5

[M+Na-2H]-

505.36630

217.6

[M]+

484.39108

220.3

[M]-

484.39218

220.3

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

[[(e)-5-hydroxy-1,5-dimethyl-hex-3-enyl]-tetramethyl-[?]yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe