PubChemLite - 7,8-dihydroxydiacetoxyscirpenol (C19H26O9)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@](C(C1O)O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C19H26O9/c1-8-5-11-18(6-25-9(2)20,14(24)12(8)22)17(4)15(27-10(3)21)13(23)16(28-11)19(17)7-26-19/h5,11-16,22-24H,6-7H2,1-4H3/t11-,12?,13-,14?,15-,16-,17-,18-,19?/m1/s1

InChIKey

ARKWUSFUCGIADI-GVDPSCCPSA-N

Compound name

[(1S,2R,7R,9R,10R,11S)-11-acetyloxy-3,4,10-trihydroxy-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]+	399.16496	184.3
[M+Na]+	421.14690	193.1
[M-H]-	397.15040	188.7
[M+NH4]+	416.19150	196.7
[M+K]+	437.12084	193.8
[M+H-H2O]+	381.15494	183.2
[M+HCOO]-	443.15588	189.6
[M+CH3COO]-	457.17153	219.3
[M+Na-2H]-	419.13235	187.8
[M]+	398.15713	193.8
[M]-	398.15823	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.16496

184.3

[M+Na]+

421.14690

193.1

[M-H]-

397.15040

188.7

[M+NH4]+

416.19150

196.7

[M+K]+

437.12084

193.8

[M+H-H2O]+

381.15494

183.2

[M+HCOO]-

443.15588

189.6

[M+CH3COO]-

457.17153

219.3

[M+Na-2H]-

419.13235

187.8

[M]+

398.15713

193.8

[M]-

398.15823

193.8

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

7,8-dihydroxydiacetoxyscirpenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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