CID 13423627

23814-84-8

Structural Information

Molecular Formula
C24H31ClO5
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H](C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)O)C)OC(=O)C
InChI
InChI=1S/C24H31ClO5/c1-11(26)24(30-12(2)27)8-6-14-19-15(5-7-22(14,24)3)23(4)16-9-13(16)18(28)10-17(23)20(25)21(19)29/h10,13-16,19-21,29H,5-9H2,1-4H3/t13-,14+,15+,16+,19+,20+,21+,22+,23+,24+/m1/s1
InChIKey
MQCUOQYFPPINFT-SXXHTHPYSA-N
Compound name
[(1S,2S,3S,5R,9S,10S,11R,12S,15R,16S)-15-acetyl-9-chloro-10-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

434.186 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.19328 196.9
[M+Na]+ 457.17522 207.6
[M+NH4]+ 452.21982 209.4
[M+K]+ 473.14916 199.4
[M-H]- 433.17872 205.0
[M+Na-2H]- 455.16067 200.4
[M]+ 434.18545 202.5
[M]- 434.18655 202.5
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

patents stripe