PubChemLite - Isomultiflorenyl acetate (C32H52O2)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CCC3=C2CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C

InChI

InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3/t24?,25-,26+,29-,30-,31-,32+/m1/s1

InChIKey

IQPSCJJRYFMIOC-VVFZLFBHSA-N

Compound name

[(3S,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl] 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]+	469.40401	214.1
[M+Na]+	491.38595	218.9
[M-H]-	467.38945	217.2
[M+NH4]+	486.43055	237.2
[M+K]+	507.35989	213.2
[M+H-H2O]+	451.39399	202.6
[M+HCOO]-	513.39493	213.6
[M+CH3COO]-	527.41058	219.3
[M+Na-2H]-	489.37140	212.8
[M]+	468.39618	208.1
[M]-	468.39728	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.40401

214.1

[M+Na]+

491.38595

218.9

[M-H]-

467.38945

217.2

[M+NH4]+

486.43055

237.2

[M+K]+

507.35989

213.2

[M+H-H2O]+

451.39399

202.6

[M+HCOO]-

513.39493

213.6

[M+CH3COO]-

527.41058

219.3

[M+Na-2H]-

489.37140

212.8

[M]+

468.39618

208.1

[M]-

468.39728

208.1

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

Isomultiflorenyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe