PubChemLite - Oryzalexin d (C20H32O2)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C

InChI

InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1

InChIKey

HRWWBCRSPUEXDM-XTMWUNHTSA-N

Compound name

(2R,4aR,4bS,7S,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol

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]+	305.24751	174.3
[M+Na]+	327.22945	180.8
[M-H]-	303.23295	176.0
[M+NH4]+	322.27405	196.6
[M+K]+	343.20339	175.5
[M+H-H2O]+	287.23749	169.3
[M+HCOO]-	349.23843	183.2
[M+CH3COO]-	363.25408	205.1
[M+Na-2H]-	325.21490	176.2
[M]+	304.23968	168.6
[M]-	304.24078	168.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.24751

174.3

[M+Na]+

327.22945

180.8

[M-H]-

303.23295

176.0

[M+NH4]+

322.27405

196.6

[M+K]+

343.20339

175.5

[M+H-H2O]+

287.23749

169.3

[M+HCOO]-

349.23843

183.2

[M+CH3COO]-

363.25408

205.1

[M+Na-2H]-

325.21490

176.2

[M]+

304.23968

168.6

[M]-

304.24078

168.6

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

Oryzalexin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe