PubChemLite - Dihydrocompactin (C23H36O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C(=O)O[C@H]1CCC[C@H]2C1C(C(C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O

InChI

InChI=1S/C23H36O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h8-9,14-20,22,24H,4-7,10-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20-,22?/m0/s1

InChIKey

VXDSGTRNDFHIJB-QQPOVDNESA-N

Compound name

[(1S,4aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

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]+	393.26358	197.5
[M+Na]+	415.24552	198.2
[M-H]-	391.24902	201.7
[M+NH4]+	410.29012	207.5
[M+K]+	431.21946	196.2
[M+H-H2O]+	375.25356	189.6
[M+HCOO]-	437.25450	205.1
[M+CH3COO]-	451.27015	223.3
[M+Na-2H]-	413.23097	192.0
[M]+	392.25575	193.7
[M]-	392.25685	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.26358

197.5

[M+Na]+

415.24552

198.2

[M-H]-

391.24902

201.7

[M+NH4]+

410.29012

207.5

[M+K]+

431.21946

196.2

[M+H-H2O]+

375.25356

189.6

[M+HCOO]-

437.25450

205.1

[M+CH3COO]-

451.27015

223.3

[M+Na-2H]-

413.23097

192.0

[M]+

392.25575

193.7

[M]-

392.25685

193.7

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

Dihydrocompactin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe