(1s,2r,6s,7r,9r,11s,13r)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-ol (C20H32O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC[C@]2([C@@H]1[C@@H]3CC[C@@]4([C@@H](O4)C[C@]3(C[C@H]2O)C)C)C

InChI

InChI=1S/C20H32O2/c1-12(2)13-6-8-19(4)15(21)10-18(3)11-16-20(5,22-16)9-7-14(18)17(13)19/h6,12,14-17,21H,7-11H2,1-5H3/t14-,15+,16-,17-,18+,19+,20+/m0/s1

InChIKey

CWNPNGTZQQEMPD-GGUSCIRSSA-N

Compound name

(1S,2R,6S,7R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-ol

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]+	305.247506	167.3
[M+Na]+	327.229448	174.5
[M-H]-	303.232954	173.7
[M+NH4]+	322.274053	185.1
[M+K]+	343.203388	173.2
[M+H-H2O]+	287.237490	164.2
[M+HCOO]-	349.238431	176.1
[M+CH3COO]-	363.254081	177.1
[M+Na-2H]-	325.214896	169.8
[M]+	304.23968142	166.6
[M]-	304.24077858	166.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.247506

167.3

[M+Na]+

327.229448

174.5

[M-H]-

303.232954

173.7

[M+NH4]+

322.274053

185.1

[M+K]+

343.203388

173.2

[M+H-H2O]+

287.237490

164.2

[M+HCOO]-

349.238431

176.1

[M+CH3COO]-

363.254081

177.1

[M+Na-2H]-

325.214896

169.8

[M]+

304.23968142

166.6

[M]-

304.24077858

166.6

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

(1s,2r,6s,7r,9r,11s,13r)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-en-7-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe