PubChemLite - Compound np-021094 (C22H30O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)COC(=O)C

InChI

InChI=1S/C22H30O6/c1-10-8-21-11(2)6-15-16(20(15,4)5)14(19(21)26)7-13(9-28-12(3)23)18(25)22(21,27)17(10)24/h7-8,11,14-18,24-25,27H,6,9H2,1-5H3/t11-,14+,15-,16+,17+,18-,21+,22-/m1/s1

InChIKey

UYVVZRYSWYDKCS-BSKUVLGKSA-N

Compound name

[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 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	182.6
[M+Na]+	413.19344	191.8
[M-H]-	389.19694	188.1
[M+NH4]+	408.23804	196.1
[M+K]+	429.16738	189.1
[M+H-H2O]+	373.20148	182.7
[M+HCOO]-	435.20242	190.2
[M+CH3COO]-	449.21807	225.6
[M+Na-2H]-	411.17889	183.1
[M]+	390.20367	184.7
[M]-	390.20477	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.21150

182.6

[M+Na]+

413.19344

191.8

[M-H]-

389.19694

188.1

[M+NH4]+

408.23804

196.1

[M+K]+

429.16738

189.1

[M+H-H2O]+

373.20148

182.7

[M+HCOO]-

435.20242

190.2

[M+CH3COO]-

449.21807

225.6

[M+Na-2H]-

411.17889

183.1

[M]+

390.20367

184.7

[M]-

390.20477

184.7

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

Compound np-021094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe