CID 21607197

Chembl5410489

Structural Information

Molecular Formula
C28H37ClO12
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[C@H]([C@]34CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)O
InChI
InChI=1S/C28H37ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h13,18-24,35H,1,8-11H2,2-7H3/t13-,18-,19-,20+,21-,22+,23-,24-,26-,27+,28-/m0/s1
InChIKey
MDILJZNWKHVGLR-CCCDGKERSA-N
Compound name
[(1S,2S,3R,4R,7R,8S,12S,13S,14S,16R,17R)-2,14,16-triacetyloxy-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

600.1973 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.20458 215.1
[M+Na]+ 623.18652 221.6
[M-H]- 599.19002 219.2
[M+NH4]+ 618.23112 219.0
[M+K]+ 639.16046 224.4
[M+H-H2O]+ 583.19456 221.1
[M+HCOO]- 645.19550 212.7
[M+CH3COO]- 659.21115 254.2
[M+Na-2H]- 621.17197 212.4
[M]+ 600.19675 226.0
[M]- 600.19785 226.0
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.