CID 168265281

Euphordraculoate c

Structural Information

Molecular Formula
C29H32O7
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H]([C@]2(C)OC(=O)C)[C@H]3[C@@]1(OC(=O)C(=C3)C)[C@H]4CC(=O)C(=C4)C)C)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H32O7/c1-15-12-20(14-22(15)31)29-17(3)24(34-26(33)19-10-8-7-9-11-19)27(5)23(28(27,6)35-18(4)30)21(29)13-16(2)25(32)36-29/h7-13,17,20-21,23-24H,14H2,1-6H3/t17-,20-,21+,23+,24-,27+,28+,29+/m1/s1
InChIKey
CLDKBARYKFNIGI-ORLOTYNSSA-N
Compound name
[(1S,1aS,2R,3R,3aS,7aS,7bS)-1-acetyloxy-1,1a,3,6-tetramethyl-3a-[(1S)-3-methyl-4-oxocyclopent-2-en-1-yl]-5-oxo-2,3,7a,7b-tetrahydrocyclopropa[f]chromen-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.2148 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.22208 210.7
[M+Na]+ 515.20402 220.1
[M-H]- 491.20752 222.6
[M+NH4]+ 510.24862 221.6
[M+K]+ 531.17796 219.1
[M+H-H2O]+ 475.21206 206.1
[M+HCOO]- 537.21300 221.4
[M+CH3COO]- 551.22865 243.8
[M+Na-2H]- 513.18947 209.2
[M]+ 492.21425 219.9
[M]- 492.21535 219.9
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.