CID 10474664

Schembl2109378

Structural Information

Molecular Formula
C21H28O6
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC(=O)C4[C@@]3(C=CC4=O)C)O
InChI
InChI=1S/C21H28O6/c1-19-7-6-14(24)18(19)13(23)4-3-11-12-5-8-21(27,16(26)10-22)20(12,2)9-15(25)17(11)19/h6-7,11-12,15,17-18,22,25,27H,3-5,8-10H2,1-2H3/t11-,12-,15-,17+,18?,19+,20-,21-/m0/s1
InChIKey
AKGNEJHNADLZKW-JGASLBSBSA-N
Compound name
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,6.011,15]heptadec-3-ene-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

376.1886 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.195876 189.3
[M+Na]+ 399.177818 195.3
[M-H]- 375.181324 192.4
[M+NH4]+ 394.222423 210.4
[M+K]+ 415.151758 191.1
[M+H-H2O]+ 359.185860 187.2
[M+HCOO]- 421.186801 197.2
[M+CH3COO]- 435.202451 213.2
[M+Na-2H]- 397.163266 187.7
[M]+ 376.18805142 183.8
[M]- 376.18914858 183.8
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.