PubChemLite - 3-a-acetyldiacetoxyscirpenol (C21H28O8)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3/t15-,16-,17-,18-,19-,20-,21?/m1/s1

InChIKey

YWQOKOBRSAAKTG-AMTHWPQPSA-N

Compound name

[(1S,2R,7R,9R,10R,11S)-10,11-diacetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]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]+	409.18568	191.4
[M+Na]+	431.16762	199.2
[M-H]-	407.17112	198.9
[M+NH4]+	426.21222	204.8
[M+K]+	447.14156	201.2
[M+H-H2O]+	391.17566	188.8
[M+HCOO]-	453.17660	199.8
[M+CH3COO]-	467.19225	225.3
[M+Na-2H]-	429.15307	194.2
[M]+	408.17785	202.4
[M]-	408.17895	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.18568

191.4

[M+Na]+

431.16762

199.2

[M-H]-

407.17112

198.9

[M+NH4]+

426.21222

204.8

[M+K]+

447.14156

201.2

[M+H-H2O]+

391.17566

188.8

[M+HCOO]-

453.17660

199.8

[M+CH3COO]-

467.19225

225.3

[M+Na-2H]-

429.15307

194.2

[M]+

408.17785

202.4

[M]-

408.17895

202.4

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

3-a-acetyldiacetoxyscirpenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe