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 201.0
[M+Na]+ 491.13625 211.8
[M-H]- 467.13975 206.6
[M+NH4]+ 486.18085 224.4
[M+K]+ 507.11019 205.7
[M+H-H2O]+ 451.14429 198.3
[M+HCOO]- 513.14523 198.4
[M+CH3COO]- 527.16088 209.8
[M+Na-2H]- 489.12170 202.3
[M]+ 468.14648 205.1
[M]- 468.14758 205.1
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.