PubChemLite - Lancilactone c (C30H40O4)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C=CC(=C(C)C)C(=C4)CCC(=O)O)C)C

InChI

InChI=1S/C30H40O4/c1-18(2)23-9-10-25-22(17-21(23)8-12-27(31)32)13-15-29(5)24(14-16-30(25,29)6)20(4)26-11-7-19(3)28(33)34-26/h7,9-10,17,20,24,26H,8,11-16H2,1-6H3,(H,31,32)/t20-,24+,26-,29+,30-/m0/s1

InChIKey

TYAJEEFQBLTASC-NNIFVFKYSA-N

Compound name

3-[(3R,3aR,10bR)-3a,10b-dimethyl-3-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8-propan-2-ylidene-2,3,4,5-tetrahydro-1H-cyclohepta[e]inden-7-yl]propanoic 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]+	465.29994	213.6
[M+Na]+	487.28188	216.7
[M-H]-	463.28538	221.0
[M+NH4]+	482.32648	227.0
[M+K]+	503.25582	215.2
[M+H-H2O]+	447.28992	208.6
[M+HCOO]-	509.29086	221.1
[M+CH3COO]-	523.30651	237.2
[M+Na-2H]-	485.26733	207.5
[M]+	464.29211	209.7
[M]-	464.29321	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.29994

213.6

[M+Na]+

487.28188

216.7

[M-H]-

463.28538

221.0

[M+NH4]+

482.32648

227.0

[M+K]+

503.25582

215.2

[M+H-H2O]+

447.28992

208.6

[M+HCOO]-

509.29086

221.1

[M+CH3COO]-

523.30651

237.2

[M+Na-2H]-

485.26733

207.5

[M]+

464.29211

209.7

[M]-

464.29321

209.7

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

Lancilactone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe