Lantadene d (C34H52O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(=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

InChI

InChI=1S/C34H52O5/c1-20(2)27(36)39-26-19-29(3,4)18-22-21-10-11-24-31(7)14-13-25(35)30(5,6)23(31)12-15-33(24,9)32(21,8)16-17-34(22,26)28(37)38/h10,20,22-24,26H,11-19H2,1-9H3,(H,37,38)/t22-,23-,24+,26+,31-,32+,33+,34-/m0/s1

InChIKey

JJOWBVSGDGLUKQ-SBFMVFAKSA-N

Compound name

(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-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]+	541.388776	224.8
[M+Na]+	563.370718	228.7
[M-H]-	539.374224	225.9
[M+NH4]+	558.415323	244.1
[M+K]+	579.344658	225.1
[M+H-H2O]+	523.378760	216.5
[M+HCOO]-	585.379701	220.8
[M+CH3COO]-	599.395351	253.8
[M+Na-2H]-	561.356166	222.5
[M]+	540.38095142	220.8
[M]-	540.38204858	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.388776

224.8

[M+Na]+

563.370718

228.7

[M-H]-

539.374224

225.9

[M+NH4]+

558.415323

244.1

[M+K]+

579.344658

225.1

[M+H-H2O]+

523.378760

216.5

[M+HCOO]-

585.379701

220.8

[M+CH3COO]-

599.395351

253.8

[M+Na-2H]-

561.356166

222.5

[M]+

540.38095142

220.8

[M]-

540.38204858

220.8

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

Lantadene d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe