CID 135398104

16alpha,17-epoxy ga4

Structural Information

Molecular Formula
C19H24O6
SMILES
C[C@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C6(C5)CO6)C(=O)O)OC2=O)O
InChI
InChI=1S/C19H24O6/c1-16-11(20)4-5-19(25-15(16)23)10-3-2-9-6-17(10,7-18(9)8-24-18)12(13(16)19)14(21)22/h9-13,20H,2-8H2,1H3,(H,21,22)/t9-,10-,11+,12-,13-,16+,17-,18?,19-/m1/s1
InChIKey
OQDMPMCCAJSZHB-KJIHWFIGSA-N
Compound name
(1R,2R,5R,8R,9S,10R,11R,12S)-12-hydroxy-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

348.1573 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 172.4
[M+Na]+ 371.14652 181.3
[M-H]- 347.15002 179.1
[M+NH4]+ 366.19112 192.9
[M+K]+ 387.12046 178.8
[M+H-H2O]+ 331.15456 172.0
[M+HCOO]- 393.15550 176.3
[M+CH3COO]- 407.17115 182.2
[M+Na-2H]- 369.13197 174.6
[M]+ 348.15675 175.3
[M]- 348.15785 175.3
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.