CID 101603118

Gibberellin a49

Structural Information

Molecular Formula
C19H24O7
SMILES
C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H]([C@H](C[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=C)C5)C(=O)O
InChI
InChI=1S/C19H24O7/c1-7-4-18-5-8(7)9(20)3-11(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)12(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1
InChIKey
NAGWIYJMYLCZLH-QOPQSTFASA-N
Compound name
(1R,2R,4S,5R,8R,9S,10R,11S,12R,13S)-4,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

364.1522 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.15948 178.1
[M+Na]+ 387.14142 181.4
[M+NH4]+ 382.18602 187.8
[M+K]+ 403.11536 180.1
[M-H]- 363.14492 176.1
[M+Na-2H]- 385.12687 174.4
[M]+ 364.15165 177.8
[M]- 364.15275 177.8
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

No patent data available for this compound.