Phytocassane a (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(C[C@H](C(=O)C3(C)C)O)C

InChI

InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m1/s1

InChIKey

XVEOIKIXOSKAFL-BJASISCMSA-N

Compound name

(3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione

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]+	317.211136	172.3
[M+Na]+	339.193078	180.3
[M-H]-	315.196584	175.8
[M+NH4]+	334.237683	193.1
[M+K]+	355.167018	175.3
[M+H-H2O]+	299.201120	167.3
[M+HCOO]-	361.202061	183.3
[M+CH3COO]-	375.217711	211.0
[M+Na-2H]-	337.178526	172.8
[M]+	316.20331142	168.8
[M]-	316.20440858	168.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.211136

172.3

[M+Na]+

339.193078

180.3

[M-H]-

315.196584

175.8

[M+NH4]+

334.237683

193.1

[M+K]+

355.167018

175.3

[M+H-H2O]+

299.201120

167.3

[M+HCOO]-

361.202061

183.3

[M+CH3COO]-

375.217711

211.0

[M+Na-2H]-

337.178526

172.8

[M]+

316.20331142

168.8

[M]-

316.20440858

168.8

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

Phytocassane a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe