Rhodomolin a (C21H34O6)

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

InChI

InChI=1S/C21H34O6/c1-10-11-6-7-12-16(23)20(11,9-19(12,4)25)8-13(22)21(26)14(10)15(27-5)17(24)18(21,2)3/h11-17,22-26H,1,6-9H2,2-5H3/t11-,12+,13+,14+,15-,16+,17-,19+,20-,21+/m0/s1

InChIKey

LVTNTYUMDOSYCN-UNXWYAAGSA-N

Compound name

(1S,3R,4R,6R,7S,8R,10S,13R,14R,16R)-7-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-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]+	383.242806	191.2
[M+Na]+	405.224748	198.0
[M-H]-	381.228254	191.5
[M+NH4]+	400.269353	213.5
[M+K]+	421.198688	192.8
[M+H-H2O]+	365.232790	190.3
[M+HCOO]-	427.233731	195.2
[M+CH3COO]-	441.249381	213.8
[M+Na-2H]-	403.210196	190.3
[M]+	382.23498142	186.3
[M]-	382.23607858	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.242806

191.2

[M+Na]+

405.224748

198.0

[M-H]-

381.228254

191.5

[M+NH4]+

400.269353

213.5

[M+K]+

421.198688

192.8

[M+H-H2O]+

365.232790

190.3

[M+HCOO]-

427.233731

195.2

[M+CH3COO]-

441.249381

213.8

[M+Na-2H]-

403.210196

190.3

[M]+

382.23498142

186.3

[M]-

382.23607858

186.3

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

Rhodomolin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe