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 182.0
[M+Na]+ 367.18798 188.7
[M-H]- 343.19148 187.0
[M+NH4]+ 362.23258 204.8
[M+K]+ 383.16192 183.3
[M+H-H2O]+ 327.19602 177.3
[M+HCOO]- 389.19696 189.4
[M+CH3COO]- 403.21261 191.2
[M+Na-2H]- 365.17343 180.7
[M]+ 344.19821 177.1
[M]- 344.19931 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.