CID 15060795

Gemmacolide b

Structural Information

Molecular Formula
C33H45ClO14
SMILES
C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C)([C@H]([C@H]([C@H]([C@]34CO4)OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
InChI
InChI=1S/C33H45ClO14/c1-14(2)12-22(39)47-24-27(44-18(6)36)31(9)21(43-17(5)35)11-10-15(3)23(34)26-33(41,16(4)30(40)48-26)29(46-20(8)38)25(31)32(13-42-32)28(24)45-19(7)37/h14,16,21,23-29,41H,3,10-13H2,1-2,4-9H3/t16-,21-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33-/m0/s1
InChIKey
UXSLAFGVDURMPX-MDZCNNNFSA-N
Compound name
[(1S,2S,3R,4R,7R,8S,12S,13S,14R,15R,16R,17R)-2,12,14,16-tetraacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-15-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

700.24976 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.25704 224.7
[M+Na]+ 723.23898 229.8
[M-H]- 699.24248 226.4
[M+NH4]+ 718.28358 226.5
[M+K]+ 739.21292 213.7
[M+H-H2O]+ 683.24702 207.6
[M+HCOO]- 745.24796 228.7
[M+CH3COO]- 759.26361 273.5
[M+Na-2H]- 721.22443 247.3
[M]+ 700.24921 233.7
[M]- 700.25031 233.7
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

patents stripe