PubChemLite - [(4ar,7br,8r,9as)-9a-(acetyloxy)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl acetate (C24H32O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]2(C(C2(C)C)C3[C@]1(C4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C)O)C)O)OC(=O)C

InChI

InChI=1S/C24H32O7/c1-12-7-18-22(28,20(12)27)10-16(11-30-14(3)25)8-17-19-21(5,6)23(19,31-15(4)26)9-13(2)24(17,18)29/h7-8,13,17-19,28-29H,9-11H2,1-6H3/t13-,17?,18?,19?,22-,23+,24-/m1/s1

InChIKey

NFSCEXJSMYPVGG-VFZGTYPTSA-N

Compound name

[(1R,6R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-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]+	433.22208	192.8
[M+Na]+	455.20402	201.4
[M-H]-	431.20752	197.7
[M+NH4]+	450.24862	208.3
[M+K]+	471.17796	200.7
[M+H-H2O]+	415.21206	192.5
[M+HCOO]-	477.21300	200.4
[M+CH3COO]-	491.22865	228.6
[M+Na-2H]-	453.18947	194.0
[M]+	432.21425	198.9
[M]-	432.21535	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.22208

192.8

[M+Na]+

455.20402

201.4

[M-H]-

431.20752

197.7

[M+NH4]+

450.24862

208.3

[M+K]+

471.17796

200.7

[M+H-H2O]+

415.21206

192.5

[M+HCOO]-

477.21300

200.4

[M+CH3COO]-

491.22865

228.6

[M+Na-2H]-

453.18947

194.0

[M]+

432.21425

198.9

[M]-

432.21535

198.9

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

[(4ar,7br,8r,9as)-9a-(acetyloxy)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-3-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe