PubChemLite - (2r,4s,9r,10s,16s)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxotetracyclo[11.2.1.0(1),(1)?.0?,?]hexadecan-16-yl acetate (C22H30O5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C2CC[C@@H]3C1([C@@H](C[C@H]4[C@]3(CCC(=O)C4(C)C)C)O)C(=O)C2=C

InChI

InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13?,14-,15+,17+,19-,21-,22?/m0/s1

InChIKey

LSUXOKVMORWDLT-FFQMZICYSA-N

Compound name

[(2R,4S,9R,10S,16S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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]+	375.21660	185.3
[M+Na]+	397.19854	192.3
[M-H]-	373.20204	187.9
[M+NH4]+	392.24314	208.0
[M+K]+	413.17248	187.3
[M+H-H2O]+	357.20658	181.3
[M+HCOO]-	419.20752	192.2
[M+CH3COO]-	433.22317	220.4
[M+Na-2H]-	395.18399	184.5
[M]+	374.20877	182.9
[M]-	374.20987	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21660

185.3

[M+Na]+

397.19854

192.3

[M-H]-

373.20204

187.9

[M+NH4]+

392.24314

208.0

[M+K]+

413.17248

187.3

[M+H-H2O]+

357.20658

181.3

[M+HCOO]-

419.20752

192.2

[M+CH3COO]-

433.22317

220.4

[M+Na-2H]-

395.18399

184.5

[M]+

374.20877

182.9

[M]-

374.20987

182.9

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

(2r,4s,9r,10s,16s)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxotetracyclo[11.2.1.0(1),(1)?.0?,?]hexadecan-16-yl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe