PubChemLite - Rhodojaponin iii (C20H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O

InChI

InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1

InChIKey

VUMZHZYKXUYIHM-GLHQSWFFSA-N

Compound name

(1S,3R,4R,6R,8S,9S,10R,11R,14R,15R,17R)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol

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]+	369.22716	169.6
[M+Na]+	391.20910	175.4
[M+NH4]+	386.25370	182.3
[M+K]+	407.18304	171.1
[M-H]-	367.21260	175.8
[M+Na-2H]-	389.19455	173.5
[M]+	368.21933	173.8
[M]-	368.22043	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.22716

169.6

[M+Na]+

391.20910

175.4

[M+NH4]+

386.25370

182.3

[M+K]+

407.18304

171.1

[M-H]-

367.21260

175.8

[M+Na-2H]-

389.19455

173.5

[M]+

368.21933

173.8

[M]-

368.22043

173.8

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

Rhodojaponin iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe