CID 200133

337-67-7

Structural Information

Molecular Formula
C21H28O4
SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3C[C@H]5C4=CC(=O)O5)C)O
InChI
InChI=1S/C21H28O4/c1-20-6-5-12(22)7-11(20)3-4-13-14-8-17-15(9-18(24)25-17)21(14,2)10-16(23)19(13)20/h9,11-14,17,19,22H,3-8,10H2,1-2H3/t11-,12-,13-,14-,17-,19+,20-,21-/m0/s1
InChIKey
RZZGDMCXYZWMKR-NFTCQYMWSA-N
Compound name
(1S,2S,4S,9S,12S,13S,16S,18S)-16-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-ene-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.19876 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 183.1
[M+Na]+ 367.18798 191.1
[M+NH4]+ 362.23258 194.9
[M+K]+ 383.16192 185.0
[M-H]- 343.19148 185.8
[M+Na-2H]- 365.17343 181.9
[M]+ 344.19821 185.1
[M]- 344.19931 185.1
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.