Rhodomolin b (C22H34O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)[C@@H]([C@@H](C4(C)C)O)O)O)O)C[C@@]2(C)O

InChI

InChI=1S/C22H34O7/c1-10-12-6-7-13-18(29-11(2)23)21(12,9-20(13,5)27)8-14(24)22(28)15(10)16(25)17(26)19(22,3)4/h12-18,24-28H,1,6-9H2,2-5H3/t12-,13+,14+,15+,16-,17-,18+,20+,21-,22+/m0/s1

InChIKey

ZVWWJWGGVAZKLX-ZDFGDWHJSA-N

Compound name

[(1S,3R,4R,6R,7S,8R,10S,13R,14R,16R)-3,4,6,7,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate

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]+	411.237716	196.3
[M+Na]+	433.219658	202.4
[M-H]-	409.223164	196.4
[M+NH4]+	428.264263	217.3
[M+K]+	449.193598	198.3
[M+H-H2O]+	393.227700	196.0
[M+HCOO]-	455.228641	199.3
[M+CH3COO]-	469.244291	218.4
[M+Na-2H]-	431.205106	194.6
[M]+	410.22989142	191.9
[M]-	410.23098858	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.237716

196.3

[M+Na]+

433.219658

202.4

[M-H]-

409.223164

196.4

[M+NH4]+

428.264263

217.3

[M+K]+

449.193598

198.3

[M+H-H2O]+

393.227700

196.0

[M+HCOO]-

455.228641

199.3

[M+CH3COO]-

469.244291

218.4

[M+Na-2H]-

431.205106

194.6

[M]+

410.22989142

191.9

[M]-

410.23098858

191.9

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

Rhodomolin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe