PubChemLite - Rhodojaponin vi (C20H34O7)

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]([C@@H](C4(C)C)O)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O

InChI

InChI=1S/C20H34O7/c1-16(2)15(24)12(22)13-18(4,26)10-6-5-9-14(23)19(10,8-17(9,3)25)7-11(21)20(13,16)27/h9-15,21-27H,5-8H2,1-4H3/t9-,10+,11-,12-,13+,14-,15+,17-,18-,19+,20-/m1/s1

InChIKey

OIRQCTPPDJLTNN-IVXIYUMGSA-N

Compound name

(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,9,14,16-heptol

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]+	387.23772	166.7
[M+Na]+	409.21966	168.1
[M+NH4]+	404.26426	176.9
[M+K]+	425.19360	164.4
[M-H]-	385.22316	162.8
[M+Na-2H]-	407.20511	167.7
[M]+	386.22989	165.9
[M]-	386.23099	165.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.23772

166.7

[M+Na]+

409.21966

168.1

[M+NH4]+

404.26426

176.9

[M+K]+

425.19360

164.4

[M-H]-

385.22316

162.8

[M+Na-2H]-

407.20511

167.7

[M]+

386.22989

165.9

[M]-

386.23099

165.9

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

Rhodojaponin vi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe