CID 14021483

Centaurepensin

Structural Information

Molecular Formula
C19H24Cl2O7
SMILES
CC(CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O
InChI
InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18?,19+/m0/s1
InChIKey
NUVAJKJDTZTFLK-HTPAGNOZSA-N
Compound name
[(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.0899 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09718 194.6
[M+Na]+ 457.07912 202.2
[M-H]- 433.08262 197.4
[M+NH4]+ 452.12372 209.7
[M+K]+ 473.05306 199.9
[M+H-H2O]+ 417.08716 194.0
[M+HCOO]- 479.08810 194.9
[M+CH3COO]- 493.10375 219.7
[M+Na-2H]- 455.06457 191.8
[M]+ 434.08935 194.1
[M]- 434.09045 194.1
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.