CID 496068

Nsc677761

Structural Information

Molecular Formula
C22H34O4S2
SMILES
CC(=O)OC1CCC2C1(CCC3C2CCC(C3C(=O)OC)C4(SCCS4)C)C
InChI
InChI=1S/C22H34O4S2/c1-13(23)26-18-8-7-16-14-5-6-17(22(3)27-11-12-28-22)19(20(24)25-4)15(14)9-10-21(16,18)2/h14-19H,5-12H2,1-4H3
InChIKey
HOBXRPCLLDMPJC-UHFFFAOYSA-N
Compound name
methyl 3-acetyloxy-3a-methyl-7-(2-methyl-1,3-dithiolan-2-yl)-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.18985 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19713 201.5
[M+Na]+ 449.17907 204.2
[M-H]- 425.18257 206.3
[M+NH4]+ 444.22367 221.3
[M+K]+ 465.15301 201.2
[M+H-H2O]+ 409.18711 199.0
[M+HCOO]- 471.18805 201.7
[M+CH3COO]- 485.20370 222.5
[M+Na-2H]- 447.16452 196.3
[M]+ 426.18930 201.5
[M]- 426.19040 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.