PubChemLite - (1r,4r,7r,8r,9s,10s,12s)-4,7,8-trihydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-en-3-one (C20H28O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O4/c1-9-6-7-11-14(18(11,2)3)15-12(9)13-10(16(21)20(15,5)24)8-19(4,23)17(13)22/h11-12,14-16,21,23-24H,1,6-8H2,2-5H3/t11-,12+,14-,15+,16+,19+,20+/m0/s1

InChIKey

ULTLCEHKKUQPKL-XFCSGSJFSA-N

Compound name

(1R,4R,7R,8R,9S,10S,12S)-4,7,8-trihydroxy-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]+	333.20604	171.4
[M+Na]+	355.18798	181.1
[M-H]-	331.19148	175.8
[M+NH4]+	350.23258	188.8
[M+K]+	371.16192	177.4
[M+H-H2O]+	315.19602	170.6
[M+HCOO]-	377.19696	179.3
[M+CH3COO]-	391.21261	212.1
[M+Na-2H]-	353.17343	172.3
[M]+	332.19821	170.8
[M]-	332.19931	170.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

171.4

[M+Na]+

355.18798

181.1

[M-H]-

331.19148

175.8

[M+NH4]+

350.23258

188.8

[M+K]+

371.16192

177.4

[M+H-H2O]+

315.19602

170.6

[M+HCOO]-

377.19696

179.3

[M+CH3COO]-

391.21261

212.1

[M+Na-2H]-

353.17343

172.3

[M]+

332.19821

170.8

[M]-

332.19931

170.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe