CID 289085

Formocortal

Structural Information

Molecular Formula
C29H38ClFO8
SMILES
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CC(=C5[C@@]4(CCC(=C5)OCCCl)C)C=O)F)O)C)OC(O2)(C)C
InChI
InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1
InChIKey
QNXUUBBKHBYRFW-QWAPGEGQSA-N
Compound name
[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

7793
Patents

568.22394 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.23122 221.3
[M+Na]+ 591.21316 226.0
[M+NH4]+ 586.25776 231.8
[M+K]+ 607.18710 217.2
[M-H]- 567.21666 220.7
[M+Na-2H]- 589.19861 220.9
[M]+ 568.22339 222.4
[M]- 568.22449 222.4
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

patents stripe