PubChemLite - Lantadene b (C35H52O5)

Structural Information

Molecular Formula

SMILES

CC(=CC(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C)C

InChI

InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1

InChIKey

VYPAPFHUHDWCBI-QQAPFUPGSA-N

Compound name

(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

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]+	553.38878	227.1
[M+Na]+	575.37072	230.9
[M-H]-	551.37422	228.1
[M+NH4]+	570.41532	245.9
[M+K]+	591.34466	226.6
[M+H-H2O]+	535.37876	218.8
[M+HCOO]-	597.37970	223.0
[M+CH3COO]-	611.39535	255.4
[M+Na-2H]-	573.35617	224.5
[M]+	552.38095	222.7
[M]-	552.38205	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.38878

227.1

[M+Na]+

575.37072

230.9

[M-H]-

551.37422

228.1

[M+NH4]+

570.41532

245.9

[M+K]+

591.34466

226.6

[M+H-H2O]+

535.37876

218.8

[M+HCOO]-

597.37970

223.0

[M+CH3COO]-

611.39535

255.4

[M+Na-2H]-

573.35617

224.5

[M]+

552.38095

222.7

[M]-

552.38205

222.7

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

Lantadene b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe