CID 156908046

Gibberellin a1 glucosyl ester

Structural Information

Molecular Formula
C25H34O11
SMILES
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC2=O)O
InChI
InChI=1S/C25H34O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(27)22(2,21(32)36-25)18(25)14(23)19(31)35-20-17(30)16(29)15(28)11(8-26)34-20/h11-18,20,26-30,33H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1
InChIKey
YNUHPGJFLBSPMR-HRHVLVCKSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

510.2101 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.21738 209.1
[M+Na]+ 533.19932 212.9
[M-H]- 509.20282 210.7
[M+NH4]+ 528.24392 225.3
[M+K]+ 549.17326 211.0
[M+H-H2O]+ 493.20736 210.1
[M+HCOO]- 555.20830 204.9
[M+CH3COO]- 569.22395 235.6
[M+Na-2H]- 531.18477 231.3
[M]+ 510.20955 207.9
[M]- 510.21065 207.9
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.