CID 312804

Gibberellin a95

Structural Information

Molecular Formula
C19H22O5
SMILES
CC12CC=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O
InChI
InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,6,11-13,23H,1,4-5,7-9H2,2H3,(H,20,21)
InChIKey
UXLXLQYIDWLPKX-UHFFFAOYSA-N
Compound name
5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

330.14673 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 174.8
[M+Na]+ 353.13595 183.1
[M-H]- 329.13945 179.1
[M+NH4]+ 348.18055 202.4
[M+K]+ 369.10989 177.6
[M+H-H2O]+ 313.14399 172.5
[M+HCOO]- 375.14493 183.8
[M+CH3COO]- 389.16058 185.1
[M+Na-2H]- 351.12140 176.3
[M]+ 330.14618 173.6
[M]- 330.14728 173.6
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