CID 15060793

Gemmacolide a

Structural Information

Molecular Formula
C30H39ClO14
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)C)OC(=O)C)C)OC(=O)C)O
InChI
InChI=1S/C30H39ClO14/c1-12-9-10-19(40-14(3)32)28(8)22(26(44-18(7)36)30(38)13(2)27(37)45-23(30)20(12)31)29(11-39-29)25(43-17(6)35)21(41-15(4)33)24(28)42-16(5)34/h13,19-26,38H,1,9-11H2,2-8H3/t13-,19-,20-,21+,22+,23-,24-,25+,26-,28+,29-,30-/m0/s1
InChIKey
RVARBBKIGSFITE-BRDFTBFESA-N
Compound name
[(1S,2S,3R,4R,7R,8S,12S,13S,14R,15R,16R,17R)-2,14,15,16-tetraacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.2028 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.21008 220.6
[M+Na]+ 681.19202 226.3
[M-H]- 657.19552 224.6
[M+NH4]+ 676.23662 222.3
[M+K]+ 697.16596 230.4
[M+H-H2O]+ 641.20006 228.0
[M+HCOO]- 703.20100 217.1
[M+CH3COO]- 717.21665 265.1
[M+Na-2H]- 679.17747 238.8
[M]+ 658.20225 224.0
[M]- 658.20335 224.0
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.