CID 5460657

Gibberellin a17

Structural Information

Molecular Formula
C20H26O7
SMILES
C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1
InChIKey
AUKMHZZVLPQAOX-CDNFTCFOSA-N
Compound name
(1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

378.16785 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17513 184.0
[M+Na]+ 401.15707 185.8
[M+NH4]+ 396.20167 193.7
[M+K]+ 417.13101 181.1
[M-H]- 377.16057 179.5
[M+Na-2H]- 399.14252 183.0
[M]+ 378.16730 182.7
[M]- 378.16840 182.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe