CID 23426928

[(1s,2s,3r,4r,7r,8s,10z,12s,13r,14r,15r,16r,17r)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate

Structural Information

Molecular Formula
C26H33ClO12
SMILES
C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](/C=C\C(=C)[C@@H]2Cl)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)O)OC(=O)C)O)C)OC(=O)C)O
InChI
InChI=1S/C26H33ClO12/c1-10-7-8-15(36-12(3)28)24(6)18(25(9-35-25)20(32)17(19(24)31)37-13(4)29)22(38-14(5)30)26(34)11(2)23(33)39-21(26)16(10)27/h7-8,11,15-22,31-32,34H,1,9H2,2-6H3/b8-7-/t11-,15-,16-,17+,18+,19-,20+,21-,22-,24+,25-,26-/m0/s1
InChIKey
HTDHEUULGXFIKK-ADOZHKSQSA-N
Compound name
[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14R,15R,16R,17R)-2,15-diacetyloxy-8-chloro-3,14,16-trihydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.1661 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.17338 208.6
[M+Na]+ 595.15532 216.6
[M-H]- 571.15882 211.3
[M+NH4]+ 590.19992 212.7
[M+K]+ 611.12926 218.4
[M+H-H2O]+ 555.16336 214.9
[M+HCOO]- 617.16430 206.0
[M+CH3COO]- 631.17995 247.0
[M+Na-2H]- 593.14077 207.1
[M]+ 572.16555 218.8
[M]- 572.16665 218.8
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.