PubChemLite - Melliferone (C30H44O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(C)C

InChI

InChI=1S/C30H44O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-21H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,26-,27+,28-,29-,30-/m0/s1

InChIKey

BHVMSBIGWPPGBF-LHAYROSJSA-N

Compound name

(1S,4S,5R,8R,13S,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione

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]+	453.33632	201.5
[M+Na]+	475.31826	209.2
[M-H]-	451.32176	207.8
[M+NH4]+	470.36286	227.4
[M+K]+	491.29220	203.4
[M+H-H2O]+	435.32630	189.4
[M+HCOO]-	497.32724	202.5
[M+CH3COO]-	511.34289	208.6
[M+Na-2H]-	473.30371	202.5
[M]+	452.32849	197.2
[M]-	452.32959	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.33632

201.5

[M+Na]+

475.31826

209.2

[M-H]-

451.32176

207.8

[M+NH4]+

470.36286

227.4

[M+K]+

491.29220

203.4

[M+H-H2O]+

435.32630

189.4

[M+HCOO]-

497.32724

202.5

[M+CH3COO]-

511.34289

208.6

[M+Na-2H]-

473.30371

202.5

[M]+

452.32849

197.2

[M]-

452.32959

197.2

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

Melliferone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe