PubChemLite - Baccharis oxide (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(=CCC[C@@]1(CC[C@@]2([C@H]3CC[C@@H]4[C@@]5([C@@]3(CC[C@]2(C1)C)C)CC[C@@H](C4(C)C)O5)C)C)C

InChI

InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1

InChIKey

FPGOBAVTXMFTQR-LXERUMJASA-N

Compound name

(1R,2R,5S,7R,10R,11R,14S,16S)-2,5,7,10,15,15-hexamethyl-7-(4-methylpent-3-enyl)-19-oxapentacyclo[14.2.1.01,14.02,11.05,10]nonadecane

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]+	427.39345	206.5
[M+Na]+	449.37539	211.8
[M-H]-	425.37889	210.2
[M+NH4]+	444.41999	233.7
[M+K]+	465.34933	204.4
[M+H-H2O]+	409.38343	198.8
[M+HCOO]-	471.38437	209.1
[M+CH3COO]-	485.40002	213.2
[M+Na-2H]-	447.36084	203.7
[M]+	426.38562	202.9
[M]-	426.38672	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

206.5

[M+Na]+

449.37539

211.8

[M-H]-

425.37889

210.2

[M+NH4]+

444.41999

233.7

[M+K]+

465.34933

204.4

[M+H-H2O]+

409.38343

198.8

[M+HCOO]-

471.38437

209.1

[M+CH3COO]-

485.40002

213.2

[M+Na-2H]-

447.36084

203.7

[M]+

426.38562

202.9

[M]-

426.38672

202.9

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

Baccharis oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe