Argentatine b (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H](O[C@@H]2C1[C@]3(CCC45C[C@@]46CCC(=O)C(C6CCC5[C@@]3(C2)C)(C)C)C)C(C)(C)O

InChI

InChI=1S/C30H48O3/c1-18-8-11-23(26(4,5)32)33-19-16-28(7)21-10-9-20-25(2,3)22(31)12-13-29(20)17-30(21,29)15-14-27(28,6)24(18)19/h18-21,23-24,32H,8-17H2,1-7H3/t18-,19+,20?,21?,23-,24?,27-,28+,29-,30?/m1/s1

InChIKey

KCYOWUNRFWIOTH-XDLPVLMUSA-N

Compound name

(4R,6R,9R,11S,13S,22R)-9-(2-hydroxypropan-2-yl)-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosan-19-one

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]+	457.367626	206.0
[M+Na]+	479.349568	210.9
[M-H]-	455.353074	212.2
[M+NH4]+	474.394173	221.8
[M+K]+	495.323508	208.1
[M+H-H2O]+	439.357610	200.7
[M+HCOO]-	501.358551	203.1
[M+CH3COO]-	515.374201	211.3
[M+Na-2H]-	477.335016	205.8
[M]+	456.35980142	201.9
[M]-	456.36089858	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

206.0

[M+Na]+

479.349568

210.9

[M-H]-

455.353074

212.2

[M+NH4]+

474.394173

221.8

[M+K]+

495.323508

208.1

[M+H-H2O]+

439.357610

200.7

[M+HCOO]-

501.358551

203.1

[M+CH3COO]-

515.374201

211.3

[M+Na-2H]-

477.335016

205.8

[M]+

456.35980142

201.9

[M]-

456.36089858

201.9

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

Argentatine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe