CID 101675590

Gibberellin a91

Structural Information

Molecular Formula
C19H24O7
SMILES
C[C@@]12C[C@H]([C@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O)O
InChI
InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-12(11(17)14(22)23)16(2,15(24)26-19)6-9(20)13(19)21/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11-,12-,13-,16-,17+,18+,19-/m1/s1
InChIKey
VDQMXBWLDLPSSR-VAIUBWJFSA-N
Compound name
(1R,2R,5S,8S,9S,10R,11R,13R,14R)-5,13,14-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

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.15948 177.2
[M+Na]+ 387.14142 180.1
[M+NH4]+ 382.18602 188.1
[M+K]+ 403.11536 177.0
[M-H]- 363.14492 175.1
[M+Na-2H]- 385.12687 175.3
[M]+ 364.15165 176.9
[M]- 364.15275 176.9
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.