CID 72792429

6-hydroxy-iso-compactin

Structural Information

Molecular Formula
C23H34O6
SMILES
CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@H]([C@@H]([C@@H](C12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O
InChI
InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-7-5-6-15-10-19(25)14(3)18(22(15)20)9-8-17-11-16(24)12-21(26)28-17/h5-6,10,13-14,16-20,22,24-25H,4,7-9,11-12H2,1-3H3/t13-,14+,16+,17+,18-,19+,20-,22?/m0/s1
InChIKey
JCXABYACWXHFQQ-XAFXHSNKSA-N
Compound name
[(1S,6S,7R,8S)-6-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

406.23553 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24281 199.0
[M+Na]+ 429.22475 200.9
[M-H]- 405.22825 202.6
[M+NH4]+ 424.26935 207.9
[M+K]+ 445.19869 199.0
[M+H-H2O]+ 389.23279 191.3
[M+HCOO]- 451.23373 206.6
[M+CH3COO]- 465.24938 224.4
[M+Na-2H]- 427.21020 193.7
[M]+ 406.23498 196.7
[M]- 406.23608 196.7
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