PubChemLite - Terpentecin (C20H28O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](C(=O)[C@]2([C@H]([C@]1(C)C[C@H]([C@@]3(CO3)C(=O)C=O)O)CCC=C2C)C)O

InChI

InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1

InChIKey

ISTOHHFNKVUOKP-BRUMOIPRSA-N

Compound name

2-[(2S)-2-[(1R)-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde

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]+	365.19588	180.7
[M+Na]+	387.17782	188.6
[M-H]-	363.18132	186.5
[M+NH4]+	382.22242	193.0
[M+K]+	403.15176	188.3
[M+H-H2O]+	347.18586	178.0
[M+HCOO]-	409.18680	190.1
[M+CH3COO]-	423.20245	216.4
[M+Na-2H]-	385.16327	182.3
[M]+	364.18805	185.5
[M]-	364.18915	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.19588

180.7

[M+Na]+

387.17782

188.6

[M-H]-

363.18132

186.5

[M+NH4]+

382.22242

193.0

[M+K]+

403.15176

188.3

[M+H-H2O]+

347.18586

178.0

[M+HCOO]-

409.18680

190.1

[M+CH3COO]-

423.20245

216.4

[M+Na-2H]-

385.16327

182.3

[M]+

364.18805

185.5

[M]-

364.18915

185.5

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

Terpentecin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe