PubChemLite - Leucadenone a (C33H32O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C3=C1O[C@]4([C@H]([C@@H]3C5=CC=CC=C5)C(=O)C(C(=O)C4(C)C)(C)C)O)O[C@@H](CC2=O)C6=CC=CC=C6)O

InChI

InChI=1S/C33H32O7/c1-17-26(35)23-20(34)16-21(18-12-8-6-9-13-18)39-28(23)24-22(19-14-10-7-11-15-19)25-29(36)31(2,3)30(37)32(4,5)33(25,38)40-27(17)24/h6-15,21-22,25,35,38H,16H2,1-5H3/t21-,22+,25+,33-/m0/s1

InChIKey

VAJKIKOYPOZJCO-ZZSQUNPWSA-N

Compound name

(2S,7aS,11aR,12R)-5,7a-dihydroxy-6,8,8,10,10-pentamethyl-2,12-diphenyl-2,3,11a,12-tetrahydropyrano[2,3-a]xanthene-4,9,11-trione

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]+	541.22208	231.1
[M+Na]+	563.20402	240.3
[M-H]-	539.20752	241.7
[M+NH4]+	558.24862	240.8
[M+K]+	579.17796	238.3
[M+H-H2O]+	523.21206	218.2
[M+HCOO]-	585.21300	236.0
[M+CH3COO]-	599.22865	237.8
[M+Na-2H]-	561.18947	231.3
[M]+	540.21425	232.6
[M]-	540.21535	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.22208

231.1

[M+Na]+

563.20402

240.3

[M-H]-

539.20752

241.7

[M+NH4]+

558.24862

240.8

[M+K]+

579.17796

238.3

[M+H-H2O]+

523.21206

218.2

[M+HCOO]-

585.21300

236.0

[M+CH3COO]-

599.22865

237.8

[M+Na-2H]-

561.18947

231.3

[M]+

540.21425

232.6

[M]-

540.21535

232.6

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

Leucadenone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe