PubChemLite - Neosolaniol (C19H26O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3

InChIKey

TVZHDVCTOCZDNE-UHFFFAOYSA-N

Compound name

(11-acetyloxy-4,10-dihydroxy-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]+	383.17006	186.4
[M+Na]+	405.15200	195.5
[M+NH4]+	400.19660	196.4
[M+K]+	421.12594	191.2
[M-H]-	381.15550	195.1
[M+Na-2H]-	403.13745	189.7
[M]+	382.16223	191.6
[M]-	382.16333	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.17006

186.4

[M+Na]+

405.15200

195.5

[M+NH4]+

400.19660

196.4

[M+K]+

421.12594

191.2

[M-H]-

381.15550

195.1

[M+Na-2H]-

403.13745

189.7

[M]+

382.16223

191.6

[M]-

382.16333

191.6

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

Neosolaniol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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