PubChemLite - Prostratin (C22H30O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C

InChI

InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1

InChIKey

BOJKFRKNLSCGHY-HXGSDTCMSA-N

Compound name

[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate

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]+	391.21150	184.2
[M+Na]+	413.19344	193.5
[M-H]-	389.19694	188.4
[M+NH4]+	408.23804	200.8
[M+K]+	429.16738	191.6
[M+H-H2O]+	373.20148	183.8
[M+HCOO]-	435.20242	191.7
[M+CH3COO]-	449.21807	219.9
[M+Na-2H]-	411.17889	186.4
[M]+	390.20367	188.0
[M]-	390.20477	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.21150

184.2

[M+Na]+

413.19344

193.5

[M-H]-

389.19694

188.4

[M+NH4]+

408.23804

200.8

[M+K]+

429.16738

191.6

[M+H-H2O]+

373.20148

183.8

[M+HCOO]-

435.20242

191.7

[M+CH3COO]-

449.21807

219.9

[M+Na-2H]-

411.17889

186.4

[M]+

390.20367

188.0

[M]-

390.20477

188.0

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

Prostratin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe