PubChemLite - 12-acetoxycalanolide a (C24H28O6)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)OC(=O)C

InChI

InChI=1S/C24H28O6/c1-7-8-15-11-17(26)29-23-18(15)22-16(9-10-24(5,6)30-22)21-19(23)20(28-14(4)25)12(2)13(3)27-21/h9-13,20H,7-8H2,1-6H3/t12-,13-,20+/m1/s1

InChIKey

UVGXEFBQPYOCKP-IZDJOXEWSA-N

Compound name

[(4R,5R,6S)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] 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]+	413.19588	199.5
[M+Na]+	435.17782	209.5
[M-H]-	411.18132	208.0
[M+NH4]+	430.22242	211.9
[M+K]+	451.15176	209.7
[M+H-H2O]+	395.18586	191.0
[M+HCOO]-	457.18680	210.8
[M+CH3COO]-	471.20245	232.6
[M+Na-2H]-	433.16327	202.6
[M]+	412.18805	208.1
[M]-	412.18915	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.19588

199.5

[M+Na]+

435.17782

209.5

[M-H]-

411.18132

208.0

[M+NH4]+

430.22242

211.9

[M+K]+

451.15176

209.7

[M+H-H2O]+

395.18586

191.0

[M+HCOO]-

457.18680

210.8

[M+CH3COO]-

471.20245

232.6

[M+Na-2H]-

433.16327

202.6

[M]+

412.18805

208.1

[M]-

412.18915

208.1

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

12-acetoxycalanolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe