CID 71300357

3744-50-1

Structural Information

Molecular Formula
C24H30Cl2O5
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)Cl)Cl
InChI
InChI=1S/C24H30Cl2O5/c1-20(2)30-19-10-16-15-6-5-13-9-14(28)7-8-21(13,3)23(15,26)17(25)11-22(16,4)24(19,31-20)18(29)12-27/h7-9,15-17,19,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKey
MKOFBYZTCJXGFQ-JNQJZLCISA-N
Compound name
(1S,2S,4R,8S,9S,11S,12R,13S)-11,12-dichloro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.14703 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.15431 195.9
[M+Na]+ 491.13625 204.8
[M+NH4]+ 486.18085 210.1
[M+K]+ 507.11019 193.9
[M-H]- 467.13975 198.8
[M+Na-2H]- 489.12170 198.8
[M]+ 468.14648 199.2
[M]- 468.14758 199.2
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.