PubChemLite - Triptolide (C20H24O6)

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([C@@H]2O)O7)COC6=O)C

InChI

InChI=1S/C20H24O6/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/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1

InChIKey

DFBIRQPKNDILPW-CIVMWXNOSA-N

Compound name

(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-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)-en-17-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]+	361.16458	184.1
[M+Na]+	383.14652	188.1
[M-H]-	359.15002	190.5
[M+NH4]+	378.19112	186.4
[M+K]+	399.12046	195.8
[M+H-H2O]+	343.15456	181.4
[M+HCOO]-	405.15550	178.8
[M+CH3COO]-	419.17115	188.0
[M+Na-2H]-	381.13197	184.9
[M]+	360.15675	192.9
[M]-	360.15785	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.16458

184.1

[M+Na]+

383.14652

188.1

[M-H]-

359.15002

190.5

[M+NH4]+

378.19112

186.4

[M+K]+

399.12046

195.8

[M+H-H2O]+

343.15456

181.4

[M+HCOO]-

405.15550

178.8

[M+CH3COO]-

419.17115

188.0

[M+Na-2H]-

381.13197

184.9

[M]+

360.15675

192.9

[M]-

360.15785

192.9

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

Triptolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe