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]+ 349.164576 172.4
[M+Na]+ 371.146518 181.3
[M-H]- 347.150024 179.1
[M+NH4]+ 366.191123 192.9
[M+K]+ 387.120458 178.8
[M+H-H2O]+ 331.154560 172.0
[M+HCOO]- 393.155501 176.3
[M+CH3COO]- 407.171151 182.2
[M+Na-2H]- 369.131966 174.6
[M]+ 348.15675142 175.3
[M]- 348.15784858 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.