Active diterpenediol principle of t. riparia (C20H32O2)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3C2(CCC[C@@]3(C)CO)C)O)C=C

InChI

InChI=1S/C20H32O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19-,20?/m0/s1

InChIKey

FQRUMNRVRNVNSI-VBROXRQCSA-N

Compound name

(1R,4bR,7R,9R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-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	175.7
[M+Na]+	327.229448	181.4
[M-H]-	303.232954	177.1
[M+NH4]+	322.274053	197.7
[M+K]+	343.203388	175.9
[M+H-H2O]+	287.237490	170.3
[M+HCOO]-	349.238431	184.7
[M+CH3COO]-	363.254081	203.8
[M+Na-2H]-	325.214896	178.0
[M]+	304.23968142	169.5
[M]-	304.24077858	169.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.247506

175.7

[M+Na]+

327.229448

181.4

[M-H]-

303.232954

177.1

[M+NH4]+

322.274053

197.7

[M+K]+

343.203388

175.9

[M+H-H2O]+

287.237490

170.3

[M+HCOO]-

349.238431

184.7

[M+CH3COO]-

363.254081

203.8

[M+Na-2H]-

325.214896

178.0

[M]+

304.23968142

169.5

[M]-

304.24077858

169.5

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

Active diterpenediol principle of t. riparia

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe