PubChemLite - Triptonide (C20H22O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C

InChI

InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1

InChIKey

SWOVVKGLGOOUKI-ZHGGVEMFSA-N

Compound name

(1S,2S,4S,5S,7S,9S,11S,13S)-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8,17-dione

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]+	359.14891	132.1
[M+Na]+	381.13085	144.2
[M+NH4]+	376.17545	143.5
[M+K]+	397.10479	143.1
[M-H]-	357.13435	152.0
[M+Na-2H]-	379.11630	142.8
[M]+	358.14108	142.5
[M]-	358.14218	142.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.14891

132.1

[M+Na]+

381.13085

144.2

[M+NH4]+

376.17545

143.5

[M+K]+

397.10479

143.1

[M-H]-

357.13435

152.0

[M+Na-2H]-

379.11630

142.8

[M]+

358.14108

142.5

[M]-

358.14218

142.5

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

Triptonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe