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]+ 345.206036 182.0
[M+Na]+ 367.187978 188.7
[M-H]- 343.191484 187.0
[M+NH4]+ 362.232583 204.8
[M+K]+ 383.161918 183.3
[M+H-H2O]+ 327.196020 177.3
[M+HCOO]- 389.196961 189.4
[M+CH3COO]- 403.212611 191.2
[M+Na-2H]- 365.173426 180.7
[M]+ 344.19821142 177.1
[M]- 344.19930858 177.1
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.