PubChemLite - Lagaspholones a (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=C(C1=O)[C@@H]3[C@H]([C@@H]4[C@@H](C4(C)C)CCC3=C)[C@@]([C@@H]2O)(C)O

InChI

InChI=1S/C20H28O3/c1-9-6-7-12-15(19(12,3)4)16-13(9)14-11(8-10(2)17(14)21)18(22)20(16,5)23/h10,12-13,15-16,18,22-23H,1,6-8H2,2-5H3/t10-,12-,13+,15-,16+,18+,20+/m0/s1

InChIKey

DUFLULHNEVXHJR-MTCSHUKASA-N

Compound name

(1R,4S,7R,8R,9S,10S,12S)-7,8-dihydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-en-3-one

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]+	317.21114	168.7
[M+Na]+	339.19308	178.1
[M-H]-	315.19658	174.2
[M+NH4]+	334.23768	185.7
[M+K]+	355.16702	174.2
[M+H-H2O]+	299.20112	167.0
[M+HCOO]-	361.20206	178.4
[M+CH3COO]-	375.21771	178.7
[M+Na-2H]-	337.17853	168.5
[M]+	316.20331	167.6
[M]-	316.20441	167.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

168.7

[M+Na]+

339.19308

178.1

[M-H]-

315.19658

174.2

[M+NH4]+

334.23768

185.7

[M+K]+

355.16702

174.2

[M+H-H2O]+

299.20112

167.0

[M+HCOO]-

361.20206

178.4

[M+CH3COO]-

375.21771

178.7

[M+Na-2H]-

337.17853

168.5

[M]+

316.20331

167.6

[M]-

316.20441

167.6

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

Lagaspholones a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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