CID 16086836

3-({3-[(1s,4as,6s,7s,9s,9ar)-1,6-dimethyl-2-oxodecahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzoic acid

Structural Information

Molecular Formula
C24H29NO7
SMILES
C[C@@]12C[C@@]34CCC(=O)[C@@]([C@@H]3[C@@H](O1)C[C@@H]2C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O
InChI
InChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1
InChIKey
XADCWKSMHQPTGH-OFBLZTNGSA-N
Compound name
3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.1944 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.20168 196.1
[M+Na]+ 466.18362 198.9
[M-H]- 442.18712 195.5
[M+NH4]+ 461.22822 215.8
[M+K]+ 482.15756 196.0
[M+H-H2O]+ 426.19166 191.7
[M+HCOO]- 488.19260 198.0
[M+CH3COO]- 502.20825 202.1
[M+Na-2H]- 464.16907 199.3
[M]+ 443.19385 199.9
[M]- 443.19495 199.9
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.