CID 15060797

[(1s,2s,3r,4r,7r,8s,10z,12s,13s,14r,15s,16r,17r)-2,14,15-triacetyloxy-8-chloro-3,16-dihydroxy-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
C28H35ClO13
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)OC(=O)C)C)OC(=O)C)O
InChI
InChI=1S/C28H35ClO13/c1-11-8-9-17(38-13(3)30)26(7)20(24(41-16(6)33)28(36)12(2)25(35)42-22(28)18(11)29)27(10-37-27)21(34)19(39-14(4)31)23(26)40-15(5)32/h8-9,12,17-24,34,36H,1,10H2,2-7H3/b9-8-/t12-,17-,18-,19-,20+,21+,22-,23-,24-,26+,27-,28-/m0/s1
InChIKey
WWLRXQAHNLSCLG-TYKRZGOTSA-N
Compound name
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-8-chloro-3,16-dihydroxy-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

614.17664 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.18392 214.7
[M+Na]+ 637.16586 221.9
[M-H]- 613.16936 218.3
[M+NH4]+ 632.21046 217.6
[M+K]+ 653.13980 224.9
[M+H-H2O]+ 597.17390 221.3
[M+HCOO]- 659.17484 212.3
[M+CH3COO]- 673.19049 255.9
[M+Na-2H]- 635.15131 212.7
[M]+ 614.17609 227.3
[M]- 614.17719 227.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.